Sc4Al23SiPt9
高熵材料 HEAMP-ID: mp-3293671 · Space group: P1 (#1)
Basic Information
Formula
Sc4Al23SiPt9
MP-ID
mp-3293671
Elements
4
Sites
37
Density
7.1158
g/cm³
Volume
603.06
ų
Cell a
7.4090
Å
Cell b
7.4085
Å
Cell c
12.9124
Å
α Angle
84.51
°
β Angle
100.94
°
γ Angle
119.93
°
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 |
|---|---|---|---|
| 6.97 | 12.6777 | 4.4 | (0,0,1) |
| 13.97 | 6.3389 | 8.1 | (0,0,2) |
| 21.02 | 4.2259 | 100.0 | (0,0,3) |
| 24.11 | 3.6913 | 57.8 | (1,1,0) |
| 24.14 | 3.6867 | 57.7 | (1,-2,0) |
| 24.14 | 3.6865 | 57.8 | (2,-1,-1) |
| 24.47 | 3.6384 | 7.4 | (1,1,-1) |
| 24.47 | 3.6372 | 7.3 | (2,-1,0) |
| 24.48 | 3.6361 | 7.4 | (1,-2,-1) |
| 25.77 | 3.4568 | 7.6 | (1,1,1) |
| 25.81 | 3.4513 | 7.6 | (1,-2,1) |
| 25.82 | 3.4500 | 7.6 | (2,-1,-2) |
| 26.75 | 3.3325 | 2.5 | (2,-1,1) |
| 26.76 | 3.3308 | 2.4 | (1,1,-2) |
| 26.77 | 3.3307 | 2.5 | (1,-2,-2) |
| 28.16 | 3.1694 | 6.3 | (0,0,4) |
| 29.13 | 3.0653 | 31.4 | (1,1,2) |
| 29.18 | 3.0602 | 31.3 | (1,-2,2) |
| 29.20 | 3.0587 | 31.1 | (2,-1,-3) |
| 30.57 | 2.9242 | 40.7 | (2,-1,2) |
| 30.59 | 2.9224 | 40.5 | (1,-2,-3) |
| 30.60 | 2.9214 | 40.9 | (1,1,-3) |
| 33.73 | 2.6574 | 5.5 | (1,1,3) |
| 33.78 | 2.6533 | 5.4 | (1,-2,3) |
Energy Properties
Formation Energy/atom
-0.95721
eV/atom
Energy/atom
-19.13546
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.1355
eV/atom
Volume/atom
16.30
ų
c/a Ratio
1.7428
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0022
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.622
Element Family
PostTransition-Noble
Solute Fraction
0.378
Interstitial Fraction
0.027
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9775
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1269
J/mol·K
Ω Parameter
0.2407
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.449%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3123
smaller = more stable mixing
VEC
4.730
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-44.523
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7051
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293671
Reference Citation
The crystal structure and related material properties of Sc4Al23SiPt9 were obtained from the Materials Project database (MP-ID: mp-3293671, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Sc4Al23SiPt9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40904300
_cell_length_b 7.40853129
_cell_length_c 12.91241164
_cell_angle_alpha 84.50754133
_cell_angle_beta 100.94091172
_cell_angle_gamma 119.93322343
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4Al23SiPt9
_chemical_formula_sum 'Sc4 Al23 Si1 Pt9'
_cell_volume 603.05532693
_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 0.73075321 0.99986249 0.19135362 1.0
Sc Sc1 1 0.26221466 0.00274869 0.80916926 1.0
Sc Sc2 1 0.06324898 0.66697620 0.19122752 1.0
Sc Sc3 1 0.94017290 0.32636053 0.80919308 1.0
Al Al4 1 0.18445675 0.12396784 0.18225229 1.0
Al Al5 1 0.98477456 0.66600132 0.94103702 1.0
Al Al6 1 0.01738683 0.33434291 0.05705995 1.0
Al Al7 1 0.39462306 0.66814177 0.81687359 1.0
Al Al8 1 0.60441060 0.33433414 0.18274548 1.0
Al Al9 1 0.88778916 0.66296761 0.67766832 1.0
Al Al10 1 0.11209152 0.33361311 0.32310870 1.0
Al Al11 1 0.60711844 0.45376102 0.81629178 1.0
Al Al12 1 0.39572691 0.54470144 0.18307323 1.0
Al Al13 1 0.23136864 0.33909816 0.67591610 1.0
Al Al14 1 0.77013638 0.66251411 0.32323393 1.0
Al Al15 1 0.85353011 0.33283130 0.56060873 1.0
Al Al16 1 0.18622403 0.99941462 0.56052683 1.0
Al Al17 1 0.81355614 0.00000292 0.44148401 1.0
Al Al18 1 0.35310609 0.99826146 0.05710651 1.0
Al Al19 1 0.64673825 0.00463761 0.94092629 1.0
Al Al20 1 0.55611510 0.99639528 0.67814042 1.0
Al Al21 1 0.44052759 0.00352087 0.32290480 1.0
Al Al22 1 0.52051894 0.66708870 0.56184309 1.0
Al Al23 1 0.47874221 0.33252398 0.43695521 1.0
Al Al24 1 0.69105319 0.67302586 0.05441853 1.0
Al Al25 1 0.31933772 0.33535761 0.95149945 1.0
Al Al26 1 0.14535862 0.66632347 0.43934635 1.0
Si Si27 1 0.80443364 0.86556826 0.81608921 1.0
Pt Pt28 1 0.33178068 0.67467741 0.99941306 1.0
Pt Pt29 1 0.54627637 0.32587667 0.63784760 1.0
Pt Pt30 1 0.45395880 0.67508778 0.36197223 1.0
Pt Pt31 1 0.88778157 0.00622117 0.64451027 1.0
Pt Pt32 1 0.11100882 0.99149558 0.36071280 1.0
Pt Pt33 1 0.67420367 0.33175955 0.99917924 1.0
Pt Pt34 1 0.20538379 0.66725334 0.63957191 1.0
Pt Pt35 1 0.79507204 0.33232617 0.36080872 1.0
Pt Pt36 1 0.99902100 0.00096206 0.99393488 1.0
