FeSiW
弹性数据 ELAMP-ID: mp-961653 · Space group: F-43m (#216)
Basic Information
Formula
FeSiW
MP-ID
mp-961653
Elements
3
Sites
3
Density
10.4205
g/cm³
Volume
42.67
ų
Cell a
3.9224
Å
Cell b
3.9224
Å
Cell c
3.9224
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.86 | 3.2026 | 97.9 | (1,1,1) |
| 32.28 | 2.7735 | 42.8 | (1,1,0) |
| 46.29 | 1.9612 | 100.0 | (2,1,1) |
| 54.90 | 1.6725 | 45.8 | (2,2,1) |
| 57.56 | 1.6013 | 11.6 | (2,2,2) |
| 67.55 | 1.3868 | 15.9 | (2,2,0) |
| 74.57 | 1.2726 | 18.4 | (3,2,2) |
| 76.86 | 1.2404 | 15.6 | (3,2,1) |
| 85.82 | 1.1323 | 33.7 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.30446
eV/atom
Energy/atom
-9.25562
eV/atom
Energy above Hull
0.0129
eV/atom
Uncorrected Energy
-9.2556
eV/atom
Volume/atom
14.22
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.063
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
226.039
GPa
GVRH
121.257
GPa
Young's Modulus E
308.591
GPa
Poisson Ratio ν
0.272
Pugh Ratio K/G
1.864
Vickers Hardness Est.
12.979
GPa
Ductility
Brittle
Anisotropy
0.017
Lame λ
145.201
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0170
Homogeneous Poisson ν
0.2720
Debye Temperature
466.5
K
Sound Velocity
3,797.3
m/s
Homogeneity
0.2720
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-961653
Reference Citation
The crystal structure and related material properties of FeSiW were obtained from the Materials Project database (MP-ID: mp-961653, 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_FeSiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92234677
_cell_length_b 3.92234677
_cell_length_c 3.92234677
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSiW
_chemical_formula_sum 'Fe1 Si1 W1'
_cell_volume 42.67003135
_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
Fe Fe0 1 0.75000000 0.75000000 0.75000000 1.0
Si Si1 1 0.00000000 0.00000000 0.00000000 1.0
W W2 1 0.50000000 0.50000000 0.50000000 1.0
