Basic Information
Formula
Fe21(MoC3)2
MP-ID
mp-641587
Elements
3
Sites
29
Density
8.2587
g/cm³
Volume
288.87
ų
Cell a
7.4200
Å
Cell b
7.4200
Å
Cell c
7.4200
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.90 | 5.2468 | 3.6 | (1,1,0) |
| 23.99 | 3.7100 | 1.7 | (2,1,1) |
| 28.21 | 3.1639 | 1.5 | (2,2,1) |
| 34.18 | 2.6234 | 1.6 | (2,2,0) |
| 38.36 | 2.3464 | 40.6 | (3,2,1) |
| 42.19 | 2.1420 | 42.2 | (3,3,2) |
| 44.88 | 2.0195 | 100.0 | (3,3,1) |
| 49.11 | 1.8550 | 28.3 | (4,2,2) |
| 51.52 | 1.7737 | 26.8 | (4,3,2) |
| 52.31 | 1.7489 | 7.1 | (4,3,3) |
| 55.37 | 1.6592 | 5.3 | (4,3,1) |
| 57.60 | 1.6002 | 2.6 | (4,4,3) |
| 58.33 | 1.5820 | 12.3 | (4,4,2) |
| 66.70 | 1.4023 | 1.1 | (5,4,3) |
| 71.99 | 1.3117 | 5.2 | (4,4,0) |
| 74.58 | 1.2725 | 11.4 | (5,4,1) |
| 77.13 | 1.2367 | 27.6 | (5,5,2) |
| 79.02 | 1.2117 | 11.8 | (5,5,5) |
| 79.65 | 1.2037 | 1.3 | (6,4,4) |
| 82.16 | 1.1732 | 2.9 | (6,4,2) |
| 84.03 | 1.1518 | 6.6 | (6,5,4) |
| 87.13 | 1.1186 | 1.8 | (6,5,5) |
| 88.99 | 1.1000 | 3.2 | (6,4,1) |
Energy Properties
Formation Energy/atom
0.02353
eV/atom
Energy/atom
-8.76777
eV/atom
Energy above Hull
0.0351
eV/atom
Uncorrected Energy
-8.7678
eV/atom
Volume/atom
9.96
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
34.9849
μB
Mag. Ordering
FiM
Mag. Sites
23
Magnetization/Volume
0.121110
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
0.887
Family
Steel
Matrix Element
Fe · 0.724
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-641587
Reference Citation
The crystal structure and related material properties of Fe21(MoC3)2 were obtained from the Materials Project database (MP-ID: mp-641587, 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_Fe21(MoC3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42002501
_cell_length_b 7.42002501
_cell_length_c 7.42002501
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe21(MoC3)2
_chemical_formula_sum 'Fe21 Mo2 C6'
_cell_volume 288.86911390
_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 0.33941600 0.00000000 0.66058400 1.0
Fe Fe1 1 0.00000000 0.33941600 0.66058400 1.0
Fe Fe2 1 0.15063700 0.61645400 0.61645400 1.0
Fe Fe3 1 0.66058400 0.00000000 0.00000000 1.0
Fe Fe4 1 0.61645400 0.15063700 0.61645400 1.0
Fe Fe5 1 0.66058400 0.33941600 0.00000000 1.0
Fe Fe6 1 0.00000000 0.66058400 0.33941600 1.0
Fe Fe7 1 0.00000000 0.33941600 0.00000000 1.0
Fe Fe8 1 0.33941600 0.66058400 0.00000000 1.0
Fe Fe9 1 0.00000000 0.00000000 0.33941600 1.0
Fe Fe10 1 0.66058400 0.00000000 0.33941600 1.0
Fe Fe11 1 0.00000000 0.66058400 0.00000000 1.0
Fe Fe12 1 0.38354600 0.38354600 0.84936300 1.0
Fe Fe13 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe14 1 0.33941600 0.00000000 0.00000000 1.0
Fe Fe15 1 0.38354600 0.84936300 0.38354600 1.0
Fe Fe16 1 0.61645400 0.61645400 0.15063700 1.0
Fe Fe17 1 0.38354600 0.38354600 0.38354600 1.0
Fe Fe18 1 0.00000000 0.00000000 0.66058400 1.0
Fe Fe19 1 0.61645400 0.61645400 0.61645400 1.0
Fe Fe20 1 0.84936300 0.38354600 0.38354600 1.0
Mo Mo21 1 0.25000000 0.25000000 0.25000000 1.0
Mo Mo22 1 0.75000000 0.75000000 0.75000000 1.0
C C23 1 0.72022000 0.27978000 0.72022000 1.0
C C24 1 0.72022000 0.27978000 0.27978000 1.0
C C25 1 0.72022000 0.72022000 0.27978000 1.0
C C26 1 0.27978000 0.27978000 0.72022000 1.0
C C27 1 0.27978000 0.72022000 0.72022000 1.0
C C28 1 0.27978000 0.72022000 0.27978000 1.0
