Basic Information
Formula
Lu2Cr2C3
MP-ID
mp-1025175
Elements
3
Sites
7
Density
9.1743
g/cm³
Volume
88.68
ų
Cell a
3.2999
Å
Cell b
5.3920
Å
Cell c
5.4493
Å
α Angle
105.54
°
β Angle
107.62
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 17.14 | 5.1746 | 2.6 | (0,1,0) |
| 20.99 | 4.2333 | 36.3 | (0,1,-1) |
| 28.13 | 3.1718 | 42.4 | (0,1,1) |
| 28.49 | 3.1327 | 41.7 | (1,0,0) |
| 32.07 | 2.7913 | 4.4 | (1,-1,0) |
| 34.27 | 2.6168 | 44.6 | (0,2,-1) |
| 34.67 | 2.5873 | 17.7 | (0,2,0) |
| 34.76 | 2.5807 | 100.0 | (1,1,0) |
| 35.31 | 2.5419 | 22.4 | (0,1,-2) |
| 36.04 | 2.4921 | 38.5 | (0,0,2) |
| 38.45 | 2.3414 | 2.5 | (1,0,1) |
| 38.95 | 2.3121 | 89.7 | (1,-1,1) |
| 42.72 | 2.1166 | 5.4 | (0,2,-2) |
| 43.35 | 2.0875 | 26.2 | (1,2,-1) |
| 43.72 | 2.0706 | 16.8 | (0,2,1) |
| 44.57 | 2.0329 | 2.0 | (0,1,2) |
| 45.58 | 1.9903 | 10.4 | (1,1,1) |
| 46.89 | 1.9375 | 1.9 | (1,-2,1) |
| 47.51 | 1.9136 | 4.1 | (1,2,0) |
| 53.10 | 1.7249 | 6.8 | (0,3,0) |
| 53.72 | 1.7064 | 21.4 | (1,0,2) |
| 55.29 | 1.6614 | 1.1 | (0,0,3) |
| 55.63 | 1.6522 | 5.2 | (0,3,-2) |
| 55.71 | 1.6499 | 18.1 | (2,0,-1) |
Energy Properties
Formation Energy/atom
-0.34977
eV/atom
Energy/atom
-8.35583
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.8480
eV/atom
Volume/atom
12.67
ų
c/a Ratio
1.6514
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1682
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.013170
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
0.8441
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.226%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5568
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.878
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-1025175
Reference Citation
The crystal structure and related material properties of Lu2Cr2C3 were obtained from the Materials Project database (MP-ID: mp-1025175, 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_Lu2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29986401
_cell_length_b 5.39201936
_cell_length_c 5.44934434
_cell_angle_alpha 105.54053686
_cell_angle_beta 107.62442720
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Cr2C3
_chemical_formula_sum 'Lu2 Cr2 C3'
_cell_volume 88.68220634
_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
Lu Lu0 1 0.60809900 0.31501836 0.21619699 1.0
Lu Lu1 1 0.39190100 0.68498164 0.78380401 1.0
Cr Cr2 1 0.84536609 0.11828732 0.69073017 1.0
Cr Cr3 1 0.15463491 0.88171268 0.30926983 1.0
C C4 1 0.28203655 0.23625342 0.56407210 1.0
C C5 1 0.71796345 0.76374658 0.43592790 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
