Si4MoPt3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-978785 · Space group: Pnma (#62)
Basic Information
Formula
Si4MoPt3
MP-ID
mp-978785
Elements
3
Sites
32
Density
11.1303
g/cm³
Volume
473.55
ų
Cell a
3.4952
Å
Cell b
5.5358
Å
Cell c
24.4742
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 7.22 | 12.2371 | 36.1 | (0,0,2) |
| 16.42 | 5.3994 | 5.3 | (0,1,1) |
| 19.38 | 4.5808 | 45.7 | (0,1,3) |
| 24.27 | 3.6670 | 6.4 | (0,1,5) |
| 25.75 | 3.4601 | 5.8 | (1,0,1) |
| 27.77 | 3.2128 | 80.9 | (1,0,3) |
| 29.19 | 3.0593 | 41.8 | (0,0,8) |
| 30.23 | 2.9561 | 2.0 | (0,1,7) |
| 31.13 | 2.8728 | 3.8 | (1,1,2) |
| 31.45 | 2.8445 | 83.5 | (1,0,5) |
| 32.21 | 2.7787 | 2.0 | (1,1,3) |
| 32.34 | 2.7679 | 73.9 | (0,2,0) |
| 33.18 | 2.6997 | 2.5 | (0,2,2) |
| 33.47 | 2.6776 | 2.6 | (0,1,8) |
| 33.68 | 2.6612 | 5.9 | (1,1,4) |
| 34.21 | 2.6212 | 1.0 | (0,2,3) |
| 35.48 | 2.5300 | 2.8 | (1,1,5) |
| 36.72 | 2.4474 | 4.8 | (0,0,10) |
| 36.82 | 2.4408 | 8.8 | (0,1,9) |
| 37.58 | 2.3933 | 1.0 | (1,1,6) |
| 41.62 | 2.1699 | 1.6 | (1,2,0) |
| 41.79 | 2.1614 | 7.5 | (1,2,1) |
| 42.53 | 2.1256 | 100.0 | (1,1,8) |
| 43.14 | 2.0970 | 71.6 | (1,2,3) |
Energy Properties
Formation Energy/atom
-0.66525
eV/atom
Energy/atom
-27.61903
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.6190
eV/atom
Volume/atom
14.80
ų
c/a Ratio
7.0022
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 · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
0.6237
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.594%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1788
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.596
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.530
Family
Interstitial Alloy
Matrix Element
Si · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978785
Reference Citation
The crystal structure and related material properties of Si4MoPt3 were obtained from the Materials Project database (MP-ID: mp-978785, 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_Si4MoPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49522379
_cell_length_b 5.53584079
_cell_length_c 24.47422252
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si4MoPt3
_chemical_formula_sum 'Si16 Mo4 Pt12'
_cell_volume 473.55179094
_cell_formula_units_Z 4
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
Si Si0 1 0.25000000 0.17955353 0.51925171 1.0
Si Si1 1 0.75000000 0.32044647 0.01925171 1.0
Si Si2 1 0.25000000 0.67955353 0.98074829 1.0
Si Si3 1 0.75000000 0.82044647 0.48074829 1.0
Si Si4 1 0.75000000 0.31943029 0.64565895 1.0
Si Si5 1 0.25000000 0.18056971 0.14565895 1.0
Si Si6 1 0.75000000 0.81943029 0.85434105 1.0
Si Si7 1 0.25000000 0.68056971 0.35434105 1.0
Si Si8 1 0.25000000 0.65944500 0.60977707 1.0
Si Si9 1 0.75000000 0.84055500 0.10977707 1.0
Si Si10 1 0.25000000 0.15944500 0.89022293 1.0
Si Si11 1 0.75000000 0.34055500 0.39022293 1.0
Si Si12 1 0.75000000 0.83216584 0.72569800 1.0
Si Si13 1 0.25000000 0.66783416 0.22569800 1.0
Si Si14 1 0.75000000 0.33216584 0.77430200 1.0
Si Si15 1 0.25000000 0.16783416 0.27430200 1.0
Mo Mo16 1 0.25000000 0.50421138 0.71010061 1.0
Mo Mo17 1 0.75000000 0.99578862 0.21010061 1.0
Mo Mo18 1 0.25000000 0.00421138 0.78989939 1.0
Mo Mo19 1 0.75000000 0.49578862 0.28989939 1.0
Pt Pt20 1 0.75000000 0.00334742 0.57408199 1.0
Pt Pt21 1 0.25000000 0.49665258 0.07408199 1.0
Pt Pt22 1 0.75000000 0.50334742 0.92591801 1.0
Pt Pt23 1 0.25000000 0.99665258 0.42591801 1.0
Pt Pt24 1 0.25000000 0.00254391 0.66937803 1.0
Pt Pt25 1 0.75000000 0.49745609 0.16937803 1.0
Pt Pt26 1 0.25000000 0.50254391 0.83062197 1.0
Pt Pt27 1 0.75000000 0.99745609 0.33062197 1.0
Pt Pt28 1 0.75000000 0.50329424 0.54837811 1.0
Pt Pt29 1 0.25000000 0.99670576 0.04837811 1.0
Pt Pt30 1 0.75000000 0.00329424 0.95162189 1.0
Pt Pt31 1 0.25000000 0.49670576 0.45162189 1.0
