Cr3GaS6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-685267 · Space group: P3m1 (#156)
Basic Information
Formula
Cr3GaS6
MP-ID
mp-685267
Elements
3
Sites
120
Density
3.7428
g/cm³
Volume
2,225.94
ų
Cell a
7.0461
Å
Cell b
7.0458
Å
Cell c
63.3064
Å
α Angle
60.05
°
β Angle
60.05
°
γ Angle
60.11
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 1.71 | 51.7145 | 100.0 | (0,0,1) |
| 15.38 | 5.7595 | 5.6 | (1,0,0) |
| 15.39 | 5.7592 | 5.6 | (0,1,0) |
| 15.42 | 5.7467 | 5.7 | (1,1,9) |
| 15.42 | 5.7461 | 5.7 | (0,0,9) |
| 17.80 | 4.9823 | 1.4 | (1,0,9) |
| 17.80 | 4.9822 | 1.4 | (0,1,9) |
| 17.80 | 4.9819 | 1.4 | (1,1,0) |
| 25.24 | 3.5290 | 3.6 | (1,-1,0) |
| 25.28 | 3.5231 | 3.6 | (2,1,9) |
| 25.28 | 3.5229 | 3.6 | (1,2,9) |
| 25.28 | 3.5228 | 3.7 | (1,0,-9) |
| 25.28 | 3.5226 | 3.7 | (0,1,-9) |
| 25.32 | 3.5170 | 3.6 | (1,1,18) |
| 29.71 | 3.0073 | 6.6 | (2,0,9) |
| 29.71 | 3.0072 | 6.6 | (0,2,9) |
| 29.71 | 3.0071 | 6.5 | (1,-1,-9) |
| 29.71 | 3.0071 | 6.5 | (1,-1,9) |
| 29.73 | 3.0052 | 6.5 | (2,1,0) |
| 29.73 | 3.0051 | 6.5 | (1,2,0) |
| 29.75 | 3.0034 | 6.6 | (2,2,9) |
| 29.75 | 3.0032 | 6.5 | (1,1,-9) |
| 29.76 | 3.0017 | 6.5 | (2,1,18) |
| 29.76 | 3.0017 | 6.5 | (1,2,18) |
Energy Properties
Formation Energy/atom
-0.94634
eV/atom
Energy/atom
-6.62750
eV/atom
Energy above Hull
0.0496
eV/atom
Uncorrected Energy
-6.3257
eV/atom
Volume/atom
18.55
ų
c/a Ratio
8.9846
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
93.7311
μB
Mag. Ordering
FiM
Mag. Sites
36
Magnetization/Volume
0.042110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8979
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4655
J/mol·K
Ω Parameter
0.6639
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.648%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4343
smaller = more stable mixing
VEC
5.700
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.316
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8173
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.559
Family
S-rich Multi-Component
Matrix Element
S · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-685267
Reference Citation
The crystal structure and related material properties of Cr3GaS6 were obtained from the Materials Project database (MP-ID: mp-685267, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Cr3GaS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04611383
_cell_length_b 7.04581742
_cell_length_c 63.30641853
_cell_angle_alpha 60.05036744
_cell_angle_beta 60.05112969
_cell_angle_gamma 60.11205478
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3GaS6
_chemical_formula_sum 'Cr36 Ga12 S72'
_cell_volume 2225.94019653
_cell_formula_units_Z 12
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
Cr Cr0 1 0.11485377 0.63301684 0.06874744 1.0
Cr Cr1 1 0.63299870 0.11490744 0.06874417 1.0
Cr Cr2 1 0.62278707 0.62277872 0.01469044 1.0
Cr Cr3 1 0.10448598 0.63314024 0.18102818 1.0
Cr Cr4 1 0.63350912 0.63351358 0.06870846 1.0
Cr Cr5 1 0.63796303 0.63795255 0.12064925 1.0
Cr Cr6 1 0.63313883 0.10445435 0.18102715 1.0
Cr Cr7 1 0.11991140 0.62984721 0.29115524 1.0
Cr Cr8 1 0.63319265 0.63318396 0.18102857 1.0
Cr Cr9 1 0.62987559 0.11992846 0.29114650 1.0
Cr Cr10 1 0.63408345 0.63408900 0.23307808 1.0
Cr Cr11 1 0.12509378 0.62502354 0.40277503 1.0
Cr Cr12 1 0.62987600 0.62987714 0.29114804 1.0
Cr Cr13 1 0.62503102 0.12508811 0.40277502 1.0
Cr Cr14 1 0.62459987 0.62460320 0.34734590 1.0
Cr Cr15 1 0.12509096 0.62517388 0.51384545 1.0
Cr Cr16 1 0.62488301 0.62488593 0.40278162 1.0
Cr Cr17 1 0.62519397 0.12508424 0.51384591 1.0
Cr Cr18 1 0.62500991 0.62499811 0.45832745 1.0
Cr Cr19 1 0.12481054 0.62457784 0.62512322 1.0
Cr Cr20 1 0.62507522 0.62505748 0.51385773 1.0
Cr Cr21 1 0.62457826 0.12479817 0.62512496 1.0
Cr Cr22 1 0.62504469 0.62504329 0.56942605 1.0
Cr Cr23 1 0.11081401 0.62562922 0.73755383 1.0
Cr Cr24 1 0.62458731 0.62457524 0.62512452 1.0
Cr Cr25 1 0.62561681 0.11083136 0.73755563 1.0
Cr Cr26 1 0.62419987 0.62419583 0.68084253 1.0
Cr Cr27 1 0.09811721 0.63159131 0.84829908 1.0
Cr Cr28 1 0.62549024 0.62546991 0.73757457 1.0
Cr Cr29 1 0.63159728 0.09821585 0.84829466 1.0
Cr Cr30 1 0.63093769 0.63092951 0.78998496 1.0
Cr Cr31 1 0.10079267 0.62921540 0.96008625 1.0
Cr Cr32 1 0.63443964 0.63444416 0.84805153 1.0
Cr Cr33 1 0.63205379 0.63203175 0.89980676 1.0
Cr Cr34 1 0.62920418 0.10078320 0.96008625 1.0
Cr Cr35 1 0.62902623 0.62902794 0.96016038 1.0
Ga Ga36 1 0.24970791 0.24972121 0.13895023 1.0
Ga Ga37 1 0.25184891 0.25187002 0.24935058 1.0
Ga Ga38 1 0.00056717 0.00052519 0.33316995 1.0
Ga Ga39 1 0.25080913 0.25083932 0.36084022 1.0
Ga Ga40 1 0.00020270 0.00017642 0.44441029 1.0
Ga Ga41 1 0.24965955 0.24967987 0.47231408 1.0
Ga Ga42 1 0.00031962 0.00028774 0.55548212 1.0
Ga Ga43 1 0.99912777 0.99909122 0.66699746 1.0
Ga Ga44 1 0.24979977 0.24981803 0.58336733 1.0
Ga Ga45 1 0.24804934 0.24806193 0.69506238 1.0
Ga Ga46 1 0.24830898 0.24831213 0.80621373 1.0
Ga Ga47 1 0.24965097 0.24965177 0.91669714 1.0
S S48 1 0.38501085 0.38501616 0.04318624 1.0
S S49 1 0.38460062 0.38459005 0.09401903 1.0
S S50 1 0.38515742 0.84105041 0.04320968 1.0
S S51 1 0.84105811 0.38516645 0.04320853 1.0
S S52 1 0.38522498 0.38518716 0.15396067 1.0
S S53 1 0.40080533 0.86663331 0.09620278 1.0
S S54 1 0.86680093 0.86680304 0.04440220 1.0
S S55 1 0.86665728 0.40077494 0.09620200 1.0
S S56 1 0.38475355 0.38472694 0.20508563 1.0
S S57 1 0.38516333 0.84408043 0.15395533 1.0
S S58 1 0.84408606 0.38513301 0.15395737 1.0
S S59 1 0.86666260 0.86665471 0.09618700 1.0
S S60 1 0.38465405 0.38471631 0.26508352 1.0
S S61 1 0.40289457 0.86503545 0.20744551 1.0
S S62 1 0.86503333 0.40292347 0.20744432 1.0
S S63 1 0.38481337 0.38485053 0.31616191 1.0
S S64 1 0.38457465 0.84506972 0.26507130 1.0
S S65 1 0.86634216 0.86632543 0.15567072 1.0
S S66 1 0.84507955 0.38463897 0.26506388 1.0
S S67 1 0.86503528 0.86505182 0.20745480 1.0
S S68 1 0.38493206 0.38491893 0.37616259 1.0
S S69 1 0.40487515 0.86392967 0.31859321 1.0
S S70 1 0.86391136 0.40486365 0.31859471 1.0
S S71 1 0.38499139 0.38501257 0.42719307 1.0
S S72 1 0.86501769 0.86493999 0.26722058 1.0
S S73 1 0.38477099 0.84511324 0.37614404 1.0
S S74 1 0.84511550 0.38477463 0.37614367 1.0
S S75 1 0.86374243 0.86376854 0.31859344 1.0
S S76 1 0.38510214 0.38508977 0.48724056 1.0
S S77 1 0.40519848 0.86497373 0.42944160 1.0
S S78 1 0.86499054 0.40520083 0.42943863 1.0
S S79 1 0.38509591 0.38509358 0.53827158 1.0
S S80 1 0.86491882 0.86489458 0.37835671 1.0
S S81 1 0.38510906 0.84487418 0.48722149 1.0
S S82 1 0.84488866 0.38509356 0.48722184 1.0
S S83 1 0.86483465 0.86481221 0.42944106 1.0
S S84 1 0.38510390 0.38508171 0.59837511 1.0
S S85 1 0.40529896 0.86509092 0.54050829 1.0
S S86 1 0.86508542 0.40529238 0.54050720 1.0
S S87 1 0.38518894 0.38518985 0.64940081 1.0
S S88 1 0.86491939 0.86490848 0.48946605 1.0
S S89 1 0.38500485 0.84465294 0.59837142 1.0
S S90 1 0.86498623 0.86501246 0.54049824 1.0
S S91 1 0.84465827 0.38498923 0.59837022 1.0
S S92 1 0.38522518 0.38523360 0.70928623 1.0
S S93 1 0.40504828 0.86518433 0.65162477 1.0
S S94 1 0.86519389 0.40503569 0.65162415 1.0
S S95 1 0.38501833 0.38505609 0.76054342 1.0
S S96 1 0.86477430 0.86477252 0.60064147 1.0
S S97 1 0.38507574 0.84623821 0.70927018 1.0
S S98 1 0.84626623 0.38506847 0.70926628 1.0
S S99 1 0.86512664 0.86513574 0.65161204 1.0
S S100 1 0.38561681 0.38565141 0.82048638 1.0
S S101 1 0.40499504 0.86576492 0.76257676 1.0
S S102 1 0.86579085 0.40497987 0.76257717 1.0
S S103 1 0.38437459 0.84655597 0.82052749 1.0
S S104 1 0.38569802 0.38570772 0.87147200 1.0
S S105 1 0.86539672 0.86537060 0.71153494 1.0
S S106 1 0.84659098 0.38437530 0.82052543 1.0
S S107 1 0.86655429 0.86656825 0.76254838 1.0
S S108 1 0.38539724 0.38539991 0.93162401 1.0
S S109 1 0.39690048 0.86901316 0.87428212 1.0
S S110 1 0.86894345 0.39684042 0.87428868 1.0
S S111 1 0.38971293 0.38967478 0.98123128 1.0
S S112 1 0.38591796 0.84438486 0.93159720 1.0
S S113 1 0.86893670 0.86902951 0.82189656 1.0
S S114 1 0.84439957 0.38592461 0.93159447 1.0
S S115 1 0.86596488 0.86609545 0.87392484 1.0
S S116 1 0.40076305 0.86579773 0.98531018 1.0
S S117 1 0.86579660 0.40075282 0.98530835 1.0
S S118 1 0.86657675 0.86656816 0.93336155 1.0
S S119 1 0.86578007 0.86582116 0.98528084 1.0
