Y40Si13S27
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-686203 · Space group: R3m (#160)
Basic Information
Formula
Y40Si13S27
MP-ID
mp-686203
Elements
3
Sites
80
Density
4.4183
g/cm³
Volume
1,799.15
ų
Cell a
4.0257
Å
Cell b
4.0257
Å
Cell c
158.3548
Å
α Angle
59.44
°
β Angle
59.44
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400
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 |
|---|---|---|---|
| 0.69 | 128.1912 | 17.9 | (0,0,1) |
| 1.38 | 64.0956 | 1.0 | (0,0,2) |
| 27.21 | 3.2775 | 50.6 | (1,0,0) |
| 27.84 | 3.2048 | 15.9 | (0,0,40) |
| 31.70 | 2.8223 | 50.0 | (1,1,0) |
| 31.70 | 2.8223 | 100.0 | (1,0,40) |
| 45.04 | 2.0128 | 54.0 | (1,-1,0) |
| 45.86 | 1.9789 | 34.0 | (1,0,-40) |
| 45.86 | 1.9789 | 17.0 | (1,1,80) |
| 53.42 | 1.7152 | 8.0 | (2,2,40) |
| 53.78 | 1.7045 | 10.4 | (2,1,0) |
| 53.78 | 1.7045 | 5.2 | (2,1,80) |
| 54.50 | 1.6838 | 7.5 | (1,1,-40) |
| 56.12 | 1.6388 | 27.4 | (2,0,0) |
| 57.52 | 1.6024 | 8.4 | (0,0,80) |
| 66.23 | 1.4111 | 16.3 | (2,2,0) |
| 72.39 | 1.3055 | 4.1 | (2,-1,0) |
| 72.39 | 1.3055 | 2.1 | (3,2,80) |
| 73.30 | 1.2915 | 2.0 | (2,0,-40) |
| 74.21 | 1.2779 | 1.9 | (1,0,-80) |
| 74.69 | 1.2708 | 22.9 | (3,2,40) |
| 75.90 | 1.2537 | 21.8 | (2,1,-40) |
| 83.12 | 1.1621 | 8.7 | (3,0,40) |
| 83.70 | 1.1555 | 17.0 | (3,1,0) |
Energy Properties
Formation Energy/atom
-1.72498
eV/atom
Energy/atom
-16.01901
eV/atom
Energy above Hull
0.1568
eV/atom
Uncorrected Energy
-7.0176
eV/atom
Volume/atom
22.49
ų
c/a Ratio
39.3362
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1069
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.163
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0084
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3842
J/mol·K
Ω Parameter
0.1210
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.401%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6124
smaller = more stable mixing
VEC
4.175
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-90.414
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9179
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.361
Family
Interstitial Alloy
Matrix Element
Y · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-686203
Reference Citation
The crystal structure and related material properties of Y40Si13S27 were obtained from the Materials Project database (MP-ID: mp-686203, 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_Y40Si13S27
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02567713
_cell_length_b 4.02567713
_cell_length_c 158.35475566
_cell_angle_alpha 59.44017516
_cell_angle_beta 59.44017519
_cell_angle_gamma 60.00000097
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y40Si13S27
_chemical_formula_sum 'Y40 Si13 S27'
_cell_volume 1799.14764320
_cell_formula_units_Z 1
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
Y Y0 1 0.50089382 0.50089382 0.01243296 1.0
Y Y1 1 0.50459160 0.50459160 0.03715563 1.0
Y Y2 1 0.50368784 0.50368784 0.06222341 1.0
Y Y3 1 0.49909666 0.49909666 0.08756775 1.0
Y Y4 1 0.50020816 0.50020816 0.11248439 1.0
Y Y5 1 0.50030524 0.50030524 0.13747711 1.0
Y Y6 1 0.50045433 0.50045433 0.16246593 1.0
Y Y7 1 0.50040776 0.50040776 0.18746942 1.0
Y Y8 1 0.49999774 0.49999774 0.21250017 1.0
Y Y9 1 0.50063988 0.50063988 0.23745201 1.0
Y Y10 1 0.49594760 0.49594760 0.26280393 1.0
Y Y11 1 0.49540026 0.49540026 0.28784498 1.0
Y Y12 1 0.49980597 0.49980597 0.31251455 1.0
Y Y13 1 0.50037797 0.50037797 0.33747165 1.0
Y Y14 1 0.49829951 0.49829951 0.36262754 1.0
Y Y15 1 0.49969577 0.49969577 0.38752282 1.0
Y Y16 1 0.49263618 0.49263618 0.41305229 1.0
Y Y17 1 0.50041325 0.50041325 0.43746901 1.0
Y Y18 1 0.49894589 0.49894589 0.46257906 1.0
Y Y19 1 0.50102661 0.50102661 0.48742300 1.0
Y Y20 1 0.49893214 0.49893214 0.51258009 1.0
Y Y21 1 0.50034860 0.50034860 0.53747386 1.0
Y Y22 1 0.50007395 0.50007395 0.56249445 1.0
Y Y23 1 0.50051089 0.50051089 0.58746168 1.0
Y Y24 1 0.50043053 0.50043053 0.61246771 1.0
Y Y25 1 0.49985543 0.49985543 0.63751084 1.0
Y Y26 1 0.49936795 0.49936795 0.66254740 1.0
Y Y27 1 0.49925978 0.49925978 0.68755552 1.0
Y Y28 1 0.49968430 0.49968430 0.71252368 1.0
Y Y29 1 0.49993693 0.49993693 0.73750473 1.0
Y Y30 1 0.50036713 0.50036713 0.76247247 1.0
Y Y31 1 0.50022768 0.50022768 0.78748292 1.0
Y Y32 1 0.50028349 0.50028349 0.81247874 1.0
Y Y33 1 0.49960046 0.49960046 0.83752997 1.0
Y Y34 1 0.50121305 0.50121305 0.86240902 1.0
Y Y35 1 0.49885571 0.49885571 0.88758582 1.0
Y Y36 1 0.50119777 0.50119777 0.91241017 1.0
Y Y37 1 0.49933473 0.49933473 0.93754990 1.0
Y Y38 1 0.50788966 0.50788966 0.96190828 1.0
Y Y39 1 0.49966895 0.49966895 0.98752483 1.0
Si Si40 1 0.00256141 0.00256141 0.99980789 1.0
Si Si41 1 0.99941414 0.99941414 0.07504394 1.0
Si Si42 1 0.00158024 0.00158024 0.04988148 1.0
Si Si43 1 0.99941528 0.99941528 0.10004385 1.0
Si Si44 1 0.00024385 0.00024385 0.14998171 1.0
Si Si45 1 0.00052489 0.00052489 0.17496063 1.0
Si Si46 1 0.99996070 0.99996070 0.12500295 1.0
Si Si47 1 0.00057470 0.00057470 0.19995690 1.0
Si Si48 1 0.99809650 0.99809650 0.27514276 1.0
Si Si49 1 0.00066503 0.00066503 0.22495012 1.0
Si Si50 1 0.00029217 0.00029217 0.24997809 1.0
Si Si51 1 0.99938046 0.99938046 0.32504647 1.0
Si Si52 1 0.99758340 0.99758340 0.37518124 1.0
S S53 1 0.00190260 0.00190260 0.02485730 1.0
S S54 1 0.99825429 0.99825429 0.30013093 1.0
S S55 1 0.99903682 0.99903682 0.35007224 1.0
S S56 1 0.99027290 0.99027290 0.40072953 1.0
S S57 1 0.99776983 0.99776983 0.42516726 1.0
S S58 1 0.99998550 0.99998550 0.47500109 1.0
S S59 1 0.99942634 0.99942634 0.45004302 1.0
S S60 1 0.99988877 0.99988877 0.52500834 1.0
S S61 1 0.99999653 0.99999653 0.55000026 1.0
S S62 1 0.99985266 0.99985266 0.50001105 1.0
S S63 1 0.00049925 0.00049925 0.59996256 1.0
S S64 1 0.00018140 0.00018140 0.62498640 1.0
S S65 1 0.00041608 0.00041608 0.57496879 1.0
S S66 1 0.99955549 0.99955549 0.65003334 1.0
S S67 1 0.99927210 0.99927210 0.67505459 1.0
S S68 1 0.99941108 0.99941108 0.70004417 1.0
S S69 1 0.99982427 0.99982427 0.72501318 1.0
S S70 1 0.00016654 0.00016654 0.74998751 1.0
S S71 1 0.00018408 0.00018408 0.79998619 1.0
S S72 1 0.00038948 0.00038948 0.77497079 1.0
S S73 1 0.00013000 0.00013000 0.82499025 1.0
S S74 1 0.00010544 0.00010544 0.84999209 1.0
S S75 1 0.00059522 0.00059522 0.92495536 1.0
S S76 1 0.00017976 0.00017976 0.87498652 1.0
S S77 1 0.00000481 0.00000481 0.89999964 1.0
S S78 1 0.00229764 0.00229764 0.94982768 1.0
S S79 1 0.01023716 0.01023716 0.97423221 1.0
