Basic Information
Formula
U2Mo2C3
MP-ID
mp-1025174
Elements
3
Sites
7
Density
11.9990
g/cm³
Volume
97.42
ų
Cell a
6.1613
Å
Cell b
6.1613
Å
Cell c
5.5777
Å
α Angle
68.90
°
β Angle
68.90
°
γ Angle
29.72
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 16.04 | 5.5268 | 1.5 | (1,1,0) |
| 17.13 | 5.1764 | 4.6 | (0,0,1) |
| 18.62 | 4.7662 | 15.8 | (1,1,1) |
| 27.65 | 3.2259 | 32.3 | (1,1,-1) |
| 29.39 | 3.0386 | 27.4 | (1,0,0) |
| 30.47 | 2.9336 | 33.2 | (2,2,1) |
| 32.27 | 2.7741 | 44.1 | (1,1,2) |
| 32.40 | 2.7634 | 46.3 | (2,2,0) |
| 32.61 | 2.7461 | 13.9 | (1,0,1) |
| 34.66 | 2.5882 | 30.2 | (0,0,2) |
| 35.76 | 2.5106 | 87.2 | (1,0,-1) |
| 37.30 | 2.4109 | 100.0 | (2,1,1) |
| 37.75 | 2.3831 | 10.9 | (2,2,2) |
| 42.43 | 2.1303 | 7.3 | (2,2,-1) |
| 43.55 | 2.0782 | 12.2 | (1,0,2) |
| 43.80 | 2.0669 | 14.6 | (1,1,-2) |
| 44.86 | 2.0205 | 7.8 | (2,1,2) |
| 45.36 | 1.9994 | 12.6 | (2,1,-1) |
| 48.48 | 1.8777 | 4.3 | (1,0,-2) |
| 48.85 | 1.8644 | 13.9 | (3,3,2) |
| 49.48 | 1.8423 | 1.9 | (3,3,0) |
| 50.37 | 1.8115 | 26.4 | (3,2,0) |
| 50.89 | 1.7943 | 5.2 | (2,2,3) |
| 52.04 | 1.7573 | 4.0 | (3,2,2) |
Energy Properties
Formation Energy/atom
-0.27965
eV/atom
Energy/atom
-34.83247
eV/atom
Energy above Hull
0.0528
eV/atom
Uncorrected Energy
-10.4844
eV/atom
Volume/atom
13.92
ų
c/a Ratio
0.9053
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.429
Element Family
Metalloid-Nonmetal
Solute Fraction
0.571
Interstitial Fraction
0.429
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0790
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9707
J/mol·K
Ω Parameter
0.7838
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.114%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4857
smaller = more stable mixing
VEC
4.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.816
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9821
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025174
Reference Citation
The crystal structure and related material properties of U2Mo2C3 were obtained from the Materials Project database (MP-ID: mp-1025174, 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_U2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16131276
_cell_length_b 6.16131276
_cell_length_c 5.57773931
_cell_angle_alpha 68.90045325
_cell_angle_beta 68.90045325
_cell_angle_gamma 29.72056962
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Mo2C3
_chemical_formula_sum 'U2 Mo2 C3'
_cell_volume 97.42233358
_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
U U0 1 0.60258100 0.60258100 0.19142300 1.0
U U1 1 0.39741900 0.39741900 0.80857700 1.0
Mo Mo2 1 0.84581800 0.84581800 0.33632500 1.0
Mo Mo3 1 0.15418200 0.15418200 0.66367500 1.0
C C4 1 0.74998000 0.74998000 0.75817100 1.0
C C5 1 0.25002000 0.25002000 0.24182900 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
