Basic Information
Formula
Fe21(WC3)2
MP-ID
mp-641595
Elements
3
Sites
29
Density
9.3168
g/cm³
Volume
287.39
ų
Cell a
7.4076
Å
Cell b
7.4065
Å
Cell c
7.4075
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.93 | 5.2381 | 83.1 | (1,0,1) |
| 16.93 | 5.2378 | 83.1 | (0,1,1) |
| 16.93 | 5.2376 | 83.1 | (1,1,0) |
| 24.03 | 3.7039 | 32.8 | (1,0,-1) |
| 24.03 | 3.7038 | 32.8 | (2,1,1) |
| 24.03 | 3.7038 | 32.8 | (1,-1,0) |
| 24.03 | 3.7038 | 32.8 | (1,1,2) |
| 24.03 | 3.7036 | 32.8 | (0,1,-1) |
| 24.03 | 3.7033 | 32.8 | (1,2,1) |
| 29.54 | 3.0243 | 11.2 | (2,0,0) |
| 29.54 | 3.0242 | 11.2 | (0,0,2) |
| 29.54 | 3.0239 | 11.2 | (2,2,2) |
| 29.54 | 3.0238 | 11.2 | (0,2,0) |
| 38.43 | 2.3426 | 53.3 | (1,-1,-2) |
| 38.43 | 2.3425 | 53.3 | (3,1,2) |
| 38.43 | 2.3425 | 53.3 | (2,-1,1) |
| 38.43 | 2.3425 | 53.3 | (2,1,-1) |
| 38.43 | 2.3425 | 53.3 | (2,1,3) |
| 38.43 | 2.3424 | 53.3 | (1,-1,2) |
| 38.43 | 2.3424 | 53.3 | (1,-2,-1) |
| 38.43 | 2.3424 | 53.3 | (1,2,3) |
| 38.43 | 2.3424 | 53.3 | (3,2,1) |
| 38.43 | 2.3423 | 53.2 | (1,2,-1) |
| 38.43 | 2.3422 | 53.3 | (1,3,2) |
Energy Properties
Formation Energy/atom
0.03323
eV/atom
Energy/atom
-8.90376
eV/atom
Energy above Hull
0.0499
eV/atom
Uncorrected Energy
-8.9038
eV/atom
Volume/atom
9.91
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
30.2319
μB
Mag. Ordering
FiM
Mag. Sites
23
Magnetization/Volume
0.105190
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.724
Element Family
N/A
Solute Fraction
0.276
Interstitial Fraction
0.207
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.877
Family
Steel
Matrix Element
Fe · 0.724
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-641595
Reference Citation
The crystal structure and related material properties of Fe21(WC3)2 were obtained from the Materials Project database (MP-ID: mp-641595, 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_Fe21(WC3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40756567
_cell_length_b 7.40652480
_cell_length_c 7.40749901
_cell_angle_alpha 60.00178600
_cell_angle_beta 60.00295418
_cell_angle_gamma 60.00458398
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe21(WC3)2
_chemical_formula_sum 'Fe21 W2 C6'
_cell_volume 287.39366900
_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 0.61639300 0.61635400 0.15093300 1.0
Fe Fe1 1 0.38366400 0.38367800 0.38363300 1.0
Fe Fe2 1 0.66172500 0.99997400 0.33828300 1.0
Fe Fe3 1 0.99996200 0.99999500 0.33828400 1.0
Fe Fe4 1 0.33829800 0.99998200 0.66171400 1.0
Fe Fe5 1 0.33831200 0.00000200 0.99994700 1.0
Fe Fe6 1 0.99999900 0.33829400 0.00000400 1.0
Fe Fe7 1 0.66172700 0.00000500 0.00001500 1.0
Fe Fe8 1 0.00001000 0.33823500 0.66172300 1.0
Fe Fe9 1 0.33829200 0.66175300 0.99993900 1.0
Fe Fe10 1 0.61635500 0.15096600 0.61638100 1.0
Fe Fe11 1 0.99998400 0.66172500 0.00000900 1.0
Fe Fe12 1 0.61636400 0.61630500 0.61637100 1.0
Fe Fe13 1 0.15091600 0.61633500 0.61641800 1.0
Fe Fe14 1 0.00001300 0.00001300 0.99999000 1.0
Fe Fe15 1 0.00001900 0.00000400 0.66173800 1.0
Fe Fe16 1 0.38369200 0.84899500 0.38363200 1.0
Fe Fe17 1 0.84903100 0.38368600 0.38362800 1.0
Fe Fe18 1 0.66172200 0.33824000 0.00000500 1.0
Fe Fe19 1 0.99993500 0.66176300 0.33827900 1.0
Fe Fe20 1 0.38364800 0.38366300 0.84903600 1.0
W W21 1 0.24996400 0.25003100 0.24996700 1.0
W W22 1 0.74998100 0.74998000 0.75005100 1.0
C C23 1 0.28028000 0.71972100 0.28028600 1.0
C C24 1 0.28028200 0.28021300 0.71973900 1.0
C C25 1 0.28026100 0.71978800 0.71973200 1.0
C C26 1 0.71972100 0.28025000 0.28028300 1.0
C C27 1 0.71974100 0.71976800 0.28026300 1.0
C C28 1 0.71971100 0.28028000 0.71971700 1.0
