Basic Information
Formula
U2Re2C3
MP-ID
mp-1025230
Elements
3
Sites
7
Density
15.3322
g/cm³
Volume
95.80
ų
Cell a
6.1685
Å
Cell b
6.1685
Å
Cell c
5.5907
Å
α Angle
67.95
°
β Angle
67.95
°
γ Angle
29.25
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
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 |
|---|---|---|---|
| 27.94 | 3.1931 | 10.7 | (1,1,-1) |
| 29.81 | 2.9970 | 6.7 | (1,0,0) |
| 30.32 | 2.9477 | 28.2 | (2,2,1) |
| 32.14 | 2.7848 | 45.9 | (1,1,2) |
| 32.55 | 2.7506 | 49.4 | (2,2,0) |
| 32.95 | 2.7185 | 18.4 | (1,0,1) |
| 34.82 | 2.5764 | 30.3 | (0,0,2) |
| 36.23 | 2.4793 | 100.0 | (1,0,-1) |
| 37.44 | 2.4019 | 19.0 | (2,2,2) |
| 37.52 | 2.3971 | 97.0 | (2,1,1) |
| 37.90 | 2.3741 | 6.2 | (2,1,0) |
| 42.86 | 2.1101 | 13.0 | (2,2,-1) |
| 43.85 | 2.0646 | 1.1 | (1,0,2) |
| 44.23 | 2.0479 | 18.9 | (1,1,-2) |
| 44.96 | 2.0164 | 7.7 | (2,1,2) |
| 45.63 | 1.9884 | 1.1 | (3,3,1) |
| 45.93 | 1.9759 | 6.0 | (2,1,-1) |
| 48.04 | 1.8938 | 4.1 | (3,2,1) |
| 48.50 | 1.8771 | 9.5 | (3,3,2) |
| 49.00 | 1.8590 | 6.3 | (1,0,-2) |
| 50.56 | 1.8051 | 1.3 | (2,2,3) |
| 50.80 | 1.7972 | 20.1 | (3,2,0) |
| 57.56 | 1.6013 | 6.4 | (3,3,3) |
| 57.75 | 1.5965 | 3.3 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-0.17682
eV/atom
Energy/atom
-10.91567
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.9157
eV/atom
Volume/atom
13.69
ų
c/a Ratio
0.9063
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9463
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.020320
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
0.8946
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.099%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4914
smaller = more stable mixing
VEC
5.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.367
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-1025230
Reference Citation
The crystal structure and related material properties of U2Re2C3 were obtained from the Materials Project database (MP-ID: mp-1025230, 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_U2Re2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16849659
_cell_length_b 6.16849659
_cell_length_c 5.59072179
_cell_angle_alpha 67.95033566
_cell_angle_beta 67.95033566
_cell_angle_gamma 29.24791821
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Re2C3
_chemical_formula_sum 'U2 Re2 C3'
_cell_volume 95.79553491
_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 0.60204500 0.60204500 0.19321100 1.0
U U1 1 0.39795500 0.39795500 0.80678900 1.0
Re Re2 1 0.84553800 0.84553800 0.33537800 1.0
Re Re3 1 0.15446200 0.15446200 0.66462200 1.0
C C4 1 0.75114300 0.75114300 0.75306500 1.0
C C5 1 0.24885700 0.24885700 0.24693500 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
