Si8IrPt5W2
高熵材料 HEAMP-ID: mp-3293354 · Space group: Pmn2_1 (#31)
Basic Information
Formula
Si8IrPt5W2
MP-ID
mp-3293354
Elements
4
Sites
32
Density
12.3903
g/cm³
Volume
471.75
ų
Cell a
3.5107
Å
Cell b
5.5001
Å
Cell c
24.4312
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmn2_1
Point Group
mm2
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 |
|---|---|---|---|
| 16.52 | 5.3658 | 1.5 | (0,1,1) |
| 19.48 | 4.5579 | 16.2 | (0,1,3) |
| 24.37 | 3.6529 | 15.7 | (0,1,5) |
| 25.64 | 3.4750 | 16.4 | (1,0,1) |
| 27.67 | 3.2239 | 88.4 | (1,0,3) |
| 29.24 | 3.0539 | 41.1 | (0,0,8) |
| 30.33 | 2.9469 | 7.8 | (0,1,7) |
| 31.38 | 2.8511 | 58.6 | (1,0,5) |
| 32.18 | 2.7813 | 1.5 | (1,1,3) |
| 32.56 | 2.7500 | 73.8 | (0,2,0) |
| 33.57 | 2.6699 | 2.2 | (0,1,8) |
| 35.46 | 2.5312 | 2.3 | (1,1,5) |
| 36.29 | 2.4752 | 1.4 | (1,0,7) |
| 36.79 | 2.4431 | 1.3 | (0,0,10) |
| 36.93 | 2.4342 | 12.4 | (0,1,9) |
| 41.72 | 2.1649 | 1.4 | (1,2,0) |
| 41.89 | 2.1565 | 14.9 | (1,2,1) |
| 42.54 | 2.1252 | 100.0 | (1,1,8) |
| 43.24 | 2.0923 | 74.1 | (1,2,3) |
| 43.97 | 2.0594 | 28.0 | (0,1,11) |
| 44.33 | 2.0436 | 39.6 | (0,2,8) |
| 45.84 | 1.9793 | 47.4 | (1,2,5) |
| 48.31 | 1.8840 | 1.7 | (1,1,10) |
| 48.50 | 1.8770 | 10.5 | (1,0,11) |
Energy Properties
Formation Energy/atom
-0.60581
eV/atom
Energy/atom
-30.77604
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.7760
eV/atom
Volume/atom
14.74
ų
c/a Ratio
6.9591
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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
Si · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1433
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5052
J/mol·K
Ω Parameter
0.7854
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.477%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1979
smaller = more stable mixing
VEC
6.438
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.590
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8247
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293354
Reference Citation
The crystal structure and related material properties of Si8IrPt5W2 were obtained from the Materials Project database (MP-ID: mp-3293354, 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_Si8IrPt5W2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51070766
_cell_length_b 5.50008283
_cell_length_c 24.43122144
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si8IrPt5W2
_chemical_formula_sum 'Si16 Ir2 Pt10 W4'
_cell_volume 471.74692384
_cell_formula_units_Z 2
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 0.17254104 0.52094140 1.0
Si Si1 1 0.75000000 0.32745896 0.02094140 1.0
Si Si2 1 0.25000000 0.67271559 0.98207020 1.0
Si Si3 1 0.75000000 0.82728441 0.48207020 1.0
Si Si4 1 0.75000000 0.31974937 0.64397206 1.0
Si Si5 1 0.25000000 0.18025063 0.14397206 1.0
Si Si6 1 0.75000000 0.82204428 0.85457583 1.0
Si Si7 1 0.25000000 0.67795572 0.35457583 1.0
Si Si8 1 0.25000000 0.66896963 0.60898057 1.0
Si Si9 1 0.75000000 0.83103037 0.10898057 1.0
Si Si10 1 0.25000000 0.16256350 0.89043737 1.0
Si Si11 1 0.75000000 0.33743650 0.39043737 1.0
Si Si12 1 0.75000000 0.83001429 0.72550422 1.0
Si Si13 1 0.25000000 0.66998571 0.22550422 1.0
Si Si14 1 0.75000000 0.33225375 0.77420545 1.0
Si Si15 1 0.25000000 0.16774625 0.27420545 1.0
Ir Ir16 1 0.75000000 0.00189519 0.57323898 1.0
Ir Ir17 1 0.25000000 0.49810481 0.07323898 1.0
Pt Pt18 1 0.75000000 0.50529396 0.92563152 1.0
Pt Pt19 1 0.25000000 0.99470604 0.42563152 1.0
Pt Pt20 1 0.25000000 0.00550165 0.67041757 1.0
Pt Pt21 1 0.75000000 0.49449835 0.17041757 1.0
Pt Pt22 1 0.25000000 0.50497811 0.82991840 1.0
Pt Pt23 1 0.75000000 0.99502189 0.32991840 1.0
Pt Pt24 1 0.75000000 0.50335782 0.54924364 1.0
Pt Pt25 1 0.25000000 0.99664218 0.04924364 1.0
Pt Pt26 1 0.75000000 0.00694959 0.95139495 1.0
Pt Pt27 1 0.25000000 0.49305041 0.45139495 1.0
W W28 1 0.25000000 0.50275240 0.70958181 1.0
W W29 1 0.75000000 0.99724760 0.20958181 1.0
W W30 1 0.25000000 0.00502399 0.78988403 1.0
W W31 1 0.75000000 0.49497601 0.28988403 1.0
