Sc12Re3Si16Os5
High-Entropy Materials HEAMP-ID: mp-3293240 · Space group: P1 (#1)
Basic Information
Formula
Sc12Re3Si16Os5
MP-ID
mp-3293240
Elements
4
Sites
36
Density
7.1625
g/cm³
Volume
579.27
ų
Cell a
5.3866
Å
Cell b
10.1248
Å
Cell c
11.4648
Å
α Angle
94.29
°
β Angle
103.60
°
γ Angle
105.50
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 13.05 | 6.7833 | 100.0 | (0,1,1) |
| 16.08 | 5.5112 | 6.3 | (0,0,2) |
| 17.40 | 5.0967 | 16.6 | (1,-1,0) |
| 17.41 | 5.0942 | 16.3 | (1,0,-1) |
| 17.71 | 5.0084 | 4.3 | (1,-1,-1) |
| 17.72 | 5.0044 | 3.9 | (1,0,0) |
| 18.39 | 4.8253 | 43.1 | (0,2,0) |
| 20.56 | 4.3198 | 2.9 | (1,-1,1) |
| 20.56 | 4.3193 | 3.1 | (1,0,-2) |
| 21.50 | 4.1331 | 5.5 | (1,-2,0) |
| 21.53 | 4.1283 | 5.1 | (1,1,-1) |
| 22.28 | 3.9893 | 1.0 | (1,1,0) |
| 22.64 | 3.9279 | 50.6 | (0,2,-2) |
| 23.69 | 3.7565 | 15.8 | (1,-2,1) |
| 23.70 | 3.7535 | 16.1 | (1,1,-2) |
| 24.63 | 3.6150 | 36.8 | (0,1,-3) |
| 25.71 | 3.4654 | 1.6 | (1,-2,-2) |
| 25.74 | 3.4615 | 1.8 | (1,1,1) |
| 26.00 | 3.4273 | 13.3 | (1,0,-3) |
| 26.00 | 3.4271 | 13.3 | (1,-1,2) |
| 27.04 | 3.2970 | 7.9 | (1,-1,-3) |
| 27.06 | 3.2950 | 8.1 | (1,0,2) |
| 27.21 | 3.2772 | 30.6 | (0,1,3) |
| 27.72 | 3.2179 | 4.2 | (0,3,-1) |
Energy Properties
Formation Energy/atom
-0.81715
eV/atom
Energy/atom
-20.24270
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.2427
eV/atom
Volume/atom
16.09
ų
c/a Ratio
2.1284
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2079
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0422
J/mol·K
Ω Parameter
0.5468
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.428%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3009
smaller = more stable mixing
VEC
4.472
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.599
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8713
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293240
Reference Citation
The crystal structure and related material properties of Sc12Re3Si16Os5 were obtained from the Materials Project database (MP-ID: mp-3293240, 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_Sc12Re3Si16Os5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38657304
_cell_length_b 10.12480272
_cell_length_c 11.46476803
_cell_angle_alpha 94.29481659
_cell_angle_beta 103.59728479
_cell_angle_gamma 105.49922787
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc12Re3Si16Os5
_chemical_formula_sum 'Sc12 Re3 Si16 Os5'
_cell_volume 579.27476772
_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
Sc Sc0 1 0.53470178 0.28635206 0.04794706 1.0
Sc Sc1 1 0.17497000 0.46760274 0.13757004 1.0
Sc Sc2 1 0.45500743 0.99538566 0.15465262 1.0
Sc Sc3 1 0.80050476 0.50286334 0.34574358 1.0
Sc Sc4 1 0.06921274 0.03135323 0.36270638 1.0
Sc Sc5 1 0.69881378 0.21131181 0.45130874 1.0
Sc Sc6 1 0.29802490 0.78665256 0.54939291 1.0
Sc Sc7 1 0.92850025 0.96912823 0.63554404 1.0
Sc Sc8 1 0.19874253 0.49703965 0.65342830 1.0
Sc Sc9 1 0.54280222 0.00342984 0.84528159 1.0
Sc Sc10 1 0.82490321 0.53182084 0.86460473 1.0
Sc Sc11 1 0.46210596 0.71637920 0.95109739 1.0
Re Re12 1 0.89206785 0.24824053 0.71670178 1.0
Re Re13 1 0.42793844 0.25516283 0.78267510 1.0
Re Re14 1 0.01126167 0.86904852 0.92195328 1.0
Si Si15 1 0.12652775 0.72322946 0.07662649 1.0
Si Si16 1 0.72126551 0.56823117 0.11504451 1.0
Si Si17 1 0.89090958 0.89192556 0.12333943 1.0
Si Si18 1 0.36187069 0.24888931 0.24969586 1.0
Si Si19 1 0.89209767 0.24981017 0.25005132 1.0
Si Si20 1 0.37332736 0.60616764 0.37708483 1.0
Si Si21 1 0.53887493 0.92992951 0.38479957 1.0
Si Si22 1 0.82733163 0.77681539 0.42559299 1.0
Si Si23 1 0.17541395 0.22603256 0.57133512 1.0
Si Si24 1 0.45671509 0.06851209 0.61339891 1.0
Si Si25 1 0.62811247 0.39643151 0.61999285 1.0
Si Si26 1 0.10466199 0.74929792 0.74891136 1.0
Si Si27 1 0.63953098 0.75064424 0.74950692 1.0
Si Si28 1 0.10950311 0.10519705 0.87820607 1.0
Si Si29 1 0.27757465 0.43405302 0.88803809 1.0
Si Si30 1 0.87885569 0.27458324 0.92819438 1.0
Os Os31 1 0.98985297 0.12821792 0.08081889 1.0
Os Os32 1 0.57392429 0.74496333 0.21513449 1.0
Os Os33 1 0.11336647 0.75281813 0.28738102 1.0
Os Os34 1 0.28286368 0.37130228 0.41856086 1.0
Os Os35 1 0.71786504 0.63118051 0.57767952 1.0
