Ti24Ga5S48
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-686174 · Space group: Pmn2_1 (#31)
Basic Information
Formula
Ti24Ga5S48
MP-ID
mp-686174
Elements
3
Sites
154
Density
3.3398
g/cm³
Volume
3,019.48
ų
Cell a
7.0914
Å
Cell b
85.0461
Å
Cell c
12.2794
Å
α Angle
29.96
°
β Angle
54.72
°
γ Angle
59.98
°
Space Group
Pmn2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.08 | 42.4759 | 25.1 | (0,1,0) |
| 6.24 | 14.1586 | 1.9 | (0,3,0) |
| 8.33 | 10.6190 | 1.7 | (0,4,0) |
| 9.06 | 9.7566 | 1.1 | (0,7,1) |
| 9.06 | 9.7563 | 1.1 | (0,5,1) |
| 9.76 | 9.0656 | 1.5 | (0,8,1) |
| 9.76 | 9.0651 | 1.5 | (0,4,1) |
| 13.16 | 6.7263 | 1.1 | (1,8,1) |
| 13.16 | 6.7263 | 1.1 | (1,4,1) |
| 15.30 | 5.7894 | 31.2 | (1,12,2) |
| 15.31 | 5.7891 | 31.2 | (1,0,0) |
| 15.32 | 5.7829 | 31.7 | (0,12,1) |
| 15.32 | 5.7825 | 31.7 | (0,0,1) |
| 17.70 | 5.0122 | 22.8 | (0,12,2) |
| 17.70 | 5.0101 | 22.9 | (1,12,1) |
| 17.70 | 5.0101 | 22.9 | (1,0,1) |
| 25.12 | 3.5457 | 7.7 | (2,12,2) |
| 25.13 | 3.5436 | 7.6 | (1,24,3) |
| 25.13 | 3.5434 | 7.6 | (1,-12,-1) |
| 25.13 | 3.5434 | 7.6 | (1,12,3) |
| 25.13 | 3.5433 | 7.6 | (1,0,-1) |
| 25.16 | 3.5397 | 7.7 | (0,12,0) |
| 29.55 | 3.0228 | 21.5 | (2,24,3) |
| 29.55 | 3.0228 | 21.5 | (1,24,4) |
Energy Properties
Formation Energy/atom
-1.55385
eV/atom
Energy/atom
-6.79057
eV/atom
Energy above Hull
0.0079
eV/atom
Uncorrected Energy
-6.4770
eV/atom
Volume/atom
19.61
ų
c/a Ratio
-
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
17.0410
μB
Mag. Ordering
FM
Mag. Sites
24
Magnetization/Volume
0.005640
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.623
Element Family
Metalloid-Nonmetal
Solute Fraction
0.377
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8355
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.9465
J/mol·K
Ω Parameter
0.1067
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.263%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4854
smaller = more stable mixing
VEC
5.182
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-56.455
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7605
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.616
Family
S-rich Multi-Component
Matrix Element
S · 0.623
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-686174
Reference Citation
The crystal structure and related material properties of Ti24Ga5S48 were obtained from the Materials Project database (MP-ID: mp-686174, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ti24Ga5S48
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09136317
_cell_length_b 85.04610677
_cell_length_c 12.27944341
_cell_angle_alpha 29.96332465
_cell_angle_beta 54.72204004
_cell_angle_gamma 59.97752554
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti24Ga5S48
_chemical_formula_sum 'Ti48 Ga10 S96'
_cell_volume 3019.48316867
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.14545341 0.00001769 0.62582577 1.0
Ti Ti1 1 0.62573929 0.03801221 0.14618457 1.0
Ti Ti2 1 0.60267540 0.00001543 0.62583689 1.0
Ti Ti3 1 0.14832170 0.08154268 0.62453231 1.0
Ti Ti4 1 0.61055961 0.12032995 0.16745247 1.0
Ti Ti5 1 0.61887768 0.04052593 0.63796058 1.0
Ti Ti6 1 0.62411427 0.08154126 0.62452699 1.0
Ti Ti7 1 0.14846038 0.16844594 0.60307343 1.0
Ti Ti8 1 0.61891584 0.20945469 0.12435592 1.0
Ti Ti9 1 0.61053592 0.12968037 0.61139326 1.0
Ti Ti10 1 0.62404695 0.16844715 0.60304955 1.0
Ti Ti11 1 0.14568274 0.24998050 0.62597280 1.0
Ti Ti12 1 0.62529853 0.28802077 0.14657197 1.0
Ti Ti13 1 0.62570887 0.21200659 0.60225017 1.0
Ti Ti14 1 0.60261160 0.24998362 0.62595674 1.0
Ti Ti15 1 0.14688918 0.33164293 0.62439768 1.0
Ti Ti16 1 0.61082174 0.37040690 0.16674869 1.0
Ti Ti17 1 0.61904947 0.29028928 0.63920998 1.0
Ti Ti18 1 0.62458552 0.33164460 0.62440132 1.0
Ti Ti19 1 0.16530259 0.41659315 0.61203080 1.0
Ti Ti20 1 0.61173888 0.45383435 0.16525914 1.0
Ti Ti21 1 0.61140144 0.37933563 0.61258356 1.0
Ti Ti22 1 0.61152747 0.41659585 0.61198679 1.0
Ti Ti23 1 0.16391329 0.50009954 0.61181757 1.0
Ti Ti24 1 0.61250171 0.53746527 0.16268946 1.0
Ti Ti25 1 0.61203438 0.46276151 0.61137868 1.0
Ti Ti26 1 0.61126492 0.50009939 0.61184096 1.0
Ti Ti27 1 0.16237967 0.58336614 0.61245671 1.0
Ti Ti28 1 0.61264466 0.62085585 0.16221109 1.0
Ti Ti29 1 0.61254027 0.54586038 0.61229853 1.0
Ti Ti30 1 0.61232661 0.58336739 0.61242208 1.0
Ti Ti31 1 0.16299387 0.66662263 0.61273388 1.0
Ti Ti32 1 0.61239101 0.70408431 0.16310163 1.0
Ti Ti33 1 0.61240368 0.62921266 0.61231356 1.0
Ti Ti34 1 0.61208521 0.66662156 0.61271852 1.0
Ti Ti35 1 0.16381955 0.74989723 0.61305985 1.0
Ti Ti36 1 0.61251154 0.71253994 0.61224898 1.0
Ti Ti37 1 0.61211476 0.78724987 0.16437924 1.0
Ti Ti38 1 0.61130412 0.74989744 0.61305063 1.0
Ti Ti39 1 0.16452165 0.83340940 0.61139379 1.0
Ti Ti40 1 0.61164608 0.87076133 0.16378458 1.0
Ti Ti41 1 0.61201378 0.79606297 0.61160785 1.0
Ti Ti42 1 0.61177826 0.83340642 0.61139886 1.0
Ti Ti43 1 0.14675034 0.91837214 0.60404121 1.0
Ti Ti44 1 0.61899856 0.95972482 0.12264903 1.0
Ti Ti45 1 0.61097323 0.87957281 0.61159962 1.0
Ti Ti46 1 0.62470685 0.91837173 0.60404696 1.0
Ti Ti47 1 0.62536183 0.96194601 0.60294971 1.0
Ga Ga48 1 0.00085678 0.08375185 0.99663598 1.0
Ga Ga49 1 0.00084713 0.16624287 0.00170594 1.0
Ga Ga50 1 0.00006389 0.33418235 0.99485151 1.0
Ga Ga51 1 0.00086296 0.41718875 0.99601010 1.0
Ga Ga52 1 0.00011485 0.49987265 0.00064776 1.0
Ga Ga53 1 0.00005185 0.58327918 0.00028169 1.0
Ga Ga54 1 0.00005306 0.66672042 0.99963448 1.0
Ga Ga55 1 0.00012472 0.75013406 0.99907117 1.0
Ga Ga56 1 0.00085481 0.83281622 0.00224001 1.0
Ga Ga57 1 0.00006145 0.91581533 0.00505320 1.0
S S58 1 0.37381464 0.00001617 0.38065947 1.0
S S59 1 0.38127012 0.04107067 0.37229379 1.0
S S60 1 0.37921883 0.08255436 0.38195089 1.0
S S61 1 0.86466200 0.00001481 0.38066900 1.0
S S62 1 0.39012446 0.99998156 0.86845992 1.0
S S63 1 0.87043567 0.03901666 0.39549068 1.0
S S64 1 0.37660772 0.12298230 0.38550668 1.0
S S65 1 0.37662192 0.04207995 0.87090394 1.0
S S66 1 0.87321975 0.99997947 0.86844501 1.0
S S67 1 0.37917511 0.16745862 0.37253431 1.0
S S68 1 0.86624592 0.08255471 0.38193867 1.0
S S69 1 0.39800120 0.08386578 0.86504261 1.0
S S70 1 0.86831946 0.04436999 0.86546164 1.0
S S71 1 0.86447546 0.12278616 0.39880609 1.0
S S72 1 0.37655696 0.12701627 0.86134604 1.0
S S73 1 0.37664472 0.20792893 0.37579972 1.0
S S74 1 0.86549886 0.08385972 0.86508821 1.0
S S75 1 0.37384679 0.24998607 0.38088493 1.0
S S76 1 0.86624999 0.16745844 0.37253217 1.0
S S77 1 0.39806376 0.16614559 0.87138462 1.0
S S78 1 0.38120436 0.29106099 0.37242085 1.0
S S79 1 0.86444543 0.12722031 0.87222246 1.0
S S80 1 0.86823294 0.20564050 0.39792167 1.0
S S81 1 0.38129003 0.20895284 0.86496713 1.0
S S82 1 0.86540644 0.16615220 0.87135036 1.0
S S83 1 0.37981803 0.33262417 0.38153769 1.0
S S84 1 0.86453362 0.24998129 0.38091625 1.0
S S85 1 0.39014065 0.25000681 0.86823526 1.0
S S86 1 0.37704280 0.37295489 0.38521940 1.0
S S87 1 0.87041705 0.21100210 0.86359603 1.0
S S88 1 0.87081679 0.28914697 0.39431258 1.0
S S89 1 0.37666512 0.29213043 0.87054222 1.0
S S90 1 0.87333815 0.25000969 0.86820101 1.0
S S91 1 0.37505498 0.41669444 0.37494005 1.0
S S92 1 0.86562753 0.33262678 0.38149291 1.0
S S93 1 0.39739369 0.33388274 0.86509883 1.0
S S94 1 0.37532253 0.45825989 0.37509928 1.0
S S95 1 0.86827281 0.29440511 0.86531973 1.0
S S96 1 0.37441592 0.37485472 0.87646924 1.0
S S97 1 0.86543259 0.37302921 0.39640210 1.0
S S98 1 0.86581408 0.33388033 0.86511212 1.0
S S99 1 0.37491662 0.50001897 0.37538306 1.0
S S100 1 0.87477304 0.41669603 0.37492658 1.0
S S101 1 0.40018764 0.41675150 0.86596467 1.0
S S102 1 0.37529043 0.54175323 0.37417096 1.0
S S103 1 0.86659212 0.45548797 0.40046511 1.0
S S104 1 0.86617500 0.37802085 0.86567920 1.0
S S105 1 0.37541382 0.45835089 0.87446962 1.0
S S106 1 0.86686150 0.41675134 0.86599495 1.0
S S107 1 0.37525485 0.58333061 0.37537212 1.0
S S108 1 0.87415070 0.50001892 0.37535154 1.0
S S109 1 0.39970595 0.49994835 0.86706949 1.0
S S110 1 0.37543631 0.62498515 0.37465676 1.0
S S111 1 0.86631309 0.46129885 0.86588246 1.0
S S112 1 0.86700587 0.53886369 0.39979042 1.0
S S113 1 0.37541835 0.54173572 0.87414724 1.0
S S114 1 0.86679227 0.49994730 0.86708366 1.0
S S115 1 0.37524124 0.66666725 0.37546394 1.0
S S116 1 0.87407809 0.58333097 0.37536881 1.0
S S117 1 0.39944088 0.58332690 0.86685924 1.0
S S118 1 0.86692338 0.54436297 0.86688810 1.0
S S119 1 0.37553737 0.70824364 0.37499345 1.0
S S120 1 0.86688916 0.62227975 0.39942258 1.0
S S121 1 0.37553881 0.62503475 0.87425504 1.0
S S122 1 0.86691706 0.58332944 0.86686384 1.0
S S123 1 0.37493730 0.74996217 0.37567677 1.0
S S124 1 0.87385833 0.66666674 0.37546417 1.0
S S125 1 0.39945837 0.66668099 0.86665102 1.0
S S126 1 0.37531767 0.70823006 0.87529961 1.0
S S127 1 0.86697874 0.62773803 0.86657778 1.0
S S128 1 0.86689126 0.70560863 0.39943052 1.0
S S129 1 0.37537574 0.79165047 0.37472094 1.0
S S130 1 0.86707592 0.66667730 0.86668793 1.0
S S131 1 0.37487928 0.83330562 0.37521601 1.0
S S132 1 0.87421617 0.74996085 0.37566352 1.0
S S133 1 0.39962758 0.75001699 0.86667873 1.0
S S134 1 0.86692636 0.71111787 0.86634147 1.0
S S135 1 0.86642584 0.78870516 0.40132720 1.0
S S136 1 0.37519185 0.79171392 0.87449798 1.0
S S137 1 0.37430371 0.87516367 0.37472836 1.0
S S138 1 0.86681327 0.75001783 0.86668752 1.0
S S139 1 0.37984666 0.91738061 0.37296551 1.0
S S140 1 0.87505288 0.83330434 0.37521870 1.0
S S141 1 0.40005363 0.83325785 0.86702576 1.0
S S142 1 0.37704443 0.87704265 0.86069399 1.0
S S143 1 0.86659674 0.79448592 0.86647813 1.0
S S144 1 0.86616097 0.87200989 0.40176882 1.0
S S145 1 0.37674337 0.95788287 0.37595970 1.0
S S146 1 0.86679763 0.83325587 0.86705593 1.0
S S147 1 0.86563997 0.91737963 0.37297257 1.0
S S148 1 0.39730491 0.91614140 0.87151983 1.0
S S149 1 0.86555181 0.87697493 0.87258865 1.0
S S150 1 0.86823093 0.95559783 0.39818386 1.0
S S151 1 0.38118863 0.95892531 0.86524009 1.0
S S152 1 0.86594676 0.91614424 0.87151312 1.0
S S153 1 0.87078106 0.96084283 0.86418117 1.0
