Basic Information
Formula
Cr21(MoC3)2
MP-ID
mp-641573
Elements
3
Sites
29
Density
7.6145
g/cm³
Volume
295.68
ų
Cell a
7.4780
Å
Cell b
7.4780
Å
Cell c
7.4780
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
Yes
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 |
|---|---|---|---|
| 14.51 | 6.1057 | 1.1 | (1,0,0) |
| 16.77 | 5.2877 | 18.9 | (1,1,0) |
| 16.77 | 5.2877 | 9.5 | (1,0,1) |
| 23.80 | 3.7390 | 5.6 | (1,2,1) |
| 23.80 | 3.7390 | 2.8 | (2,1,1) |
| 23.80 | 3.7389 | 5.6 | (1,0,-1) |
| 23.80 | 3.7389 | 2.8 | (1,-1,0) |
| 27.98 | 3.1886 | 1.3 | (2,2,1) |
| 27.98 | 3.1886 | 2.0 | (1,2,0) |
| 27.98 | 3.1886 | 1.4 | (2,1,0) |
| 27.98 | 3.1886 | 1.4 | (1,-1,1) |
| 33.91 | 2.6438 | 4.0 | (2,2,0) |
| 33.91 | 2.6438 | 2.0 | (2,0,2) |
| 38.05 | 2.3647 | 21.6 | (1,2,3) |
| 38.05 | 2.3647 | 64.7 | (2,3,1) |
| 38.05 | 2.3647 | 43.1 | (3,2,1) |
| 38.05 | 2.3647 | 21.6 | (1,2,-1) |
| 38.05 | 2.3647 | 64.7 | (2,1,-1) |
| 38.05 | 2.3647 | 43.1 | (2,-1,1) |
| 41.85 | 2.1587 | 65.7 | (3,3,2) |
| 41.85 | 2.1587 | 43.8 | (1,0,3) |
| 41.85 | 2.1587 | 43.8 | (1,3,0) |
| 41.85 | 2.1587 | 21.9 | (3,1,0) |
| 41.85 | 2.1587 | 21.9 | (3,0,1) |
Energy Properties
Formation Energy/atom
-0.08599
eV/atom
Energy/atom
-9.73396
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.6668
eV/atom
Volume/atom
10.20
ų
c/a Ratio
1.0000
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
Cr · 0.724
Element Family
N/A
Solute Fraction
0.276
Interstitial Fraction
0.207
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.880
Family
Interstitial Alloy
Matrix Element
Cr · 0.724
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-641573
Reference Citation
The crystal structure and related material properties of Cr21(MoC3)2 were obtained from the Materials Project database (MP-ID: mp-641573, 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_Cr21(MoC3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47795509
_cell_length_b 7.47795772
_cell_length_c 7.47795873
_cell_angle_alpha 59.99923468
_cell_angle_beta 59.99923527
_cell_angle_gamma 59.99921772
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr21(MoC3)2
_chemical_formula_sum 'Cr21 Mo2 C6'
_cell_volume 295.68298552
_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
Cr Cr0 1 0.99999410 0.99999681 1.00000418 1.0
Cr Cr1 1 0.61613807 0.61613438 0.15159027 1.0
Cr Cr2 1 0.61614021 0.15158857 0.61613114 1.0
Cr Cr3 1 0.15158814 0.61613871 0.61613257 1.0
Cr Cr4 1 0.61614120 0.61613755 0.61613135 1.0
Cr Cr5 1 0.38386430 0.38386391 0.84841345 1.0
Cr Cr6 1 0.38386620 0.84841258 0.38386243 1.0
Cr Cr7 1 0.84841141 0.38386638 0.38386293 1.0
Cr Cr8 1 0.38386439 0.38386417 0.38386100 1.0
Cr Cr9 1 -0.00000002 0.00000181 0.33871716 1.0
Cr Cr10 1 0.66128265 0.99999953 0.33871663 1.0
Cr Cr11 1 0.99999885 0.66128254 0.33871653 1.0
Cr Cr12 1 0.66128236 0.33871692 1.00000220 1.0
Cr Cr13 1 -0.00000199 0.33871697 0.00000374 1.0
Cr Cr14 1 -0.00000054 0.33871760 0.66128191 1.0
Cr Cr15 1 0.33871702 0.66128218 1.00000234 1.0
Cr Cr16 1 0.33871744 1.00000013 0.66128214 1.0
Cr Cr17 1 0.33871657 -0.00000131 1.00000278 1.0
Cr Cr18 1 0.99999751 0.99999992 0.66128460 1.0
Cr Cr19 1 0.99999463 0.66128265 1.00000279 1.0
Cr Cr20 1 0.66128217 0.99999569 1.00000122 1.0
Mo Mo21 1 0.74999924 0.74999805 0.74999783 1.0
Mo Mo22 1 0.24999932 0.25000228 0.25000518 1.0
C C23 1 0.72423665 0.72423747 0.27576173 1.0
C C24 1 0.27576583 0.72423520 0.27576582 1.0
C C25 1 0.72423677 0.27576403 0.27576462 1.0
C C26 1 0.27576924 0.27576910 0.72423203 1.0
C C27 1 0.72423284 0.27576464 0.72423546 1.0
C C28 1 0.27576642 0.72423155 0.72423396 1.0
