Basic Information
Formula
Tm2Cr2C3
MP-ID
mp-1025181
Elements
3
Sites
7
Density
8.8179
g/cm³
Volume
89.99
ų
Cell a
3.2940
Å
Cell b
5.4641
Å
Cell c
5.4589
Å
α Angle
105.34
°
β Angle
107.56
°
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 |
|---|---|---|---|
| 16.89 | 5.2495 | 2.3 | (0,1,0) |
| 20.86 | 4.2586 | 34.0 | (0,1,-1) |
| 27.85 | 3.2036 | 43.2 | (0,1,1) |
| 28.53 | 3.1286 | 20.0 | (1,0,-1) |
| 28.53 | 3.1286 | 20.0 | (1,0,0) |
| 32.01 | 2.7964 | 3.3 | (1,1,-1) |
| 33.88 | 2.6457 | 47.0 | (0,2,-1) |
| 34.16 | 2.6248 | 15.8 | (0,2,0) |
| 34.63 | 2.5904 | 100.0 | (1,-1,-1) |
| 35.22 | 2.5483 | 22.3 | (0,1,-2) |
| 35.92 | 2.5000 | 37.6 | (0,0,2) |
| 38.42 | 2.3430 | 1.1 | (1,0,-2) |
| 38.42 | 2.3430 | 1.1 | (1,0,1) |
| 38.92 | 2.3142 | 89.4 | (1,1,-2) |
| 42.45 | 2.1293 | 4.5 | (0,2,-2) |
| 43.02 | 2.1027 | 26.4 | (1,-2,0) |
| 43.14 | 2.0968 | 17.6 | (0,2,1) |
| 44.24 | 2.0473 | 2.0 | (0,1,2) |
| 45.36 | 1.9993 | 4.8 | (1,-1,-2) |
| 45.36 | 1.9993 | 4.8 | (1,1,1) |
| 46.66 | 1.9467 | 1.9 | (1,2,-2) |
| 47.09 | 1.9300 | 2.0 | (1,-2,-1) |
| 47.09 | 1.9300 | 2.0 | (1,2,0) |
| 52.28 | 1.7498 | 7.5 | (0,3,0) |
Energy Properties
Formation Energy/atom
-0.33610
eV/atom
Energy/atom
-8.33096
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.9871
eV/atom
Volume/atom
12.86
ų
c/a Ratio
1.6572
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0181
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000200
μB/ų
Elastic Properties
KVRH
166.232
GPa
GVRH
74.225
GPa
Young's Modulus E
193.826
GPa
Poisson Ratio ν
0.306
Pugh Ratio K/G
2.240
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.634
Lame λ
116.749
GPa
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
0.8349
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.226%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5636
smaller = more stable mixing
VEC
7.143
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-1025181
Reference Citation
The crystal structure and related material properties of Tm2Cr2C3 were obtained from the Materials Project database (MP-ID: mp-1025181, 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_Tm2Cr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29396098
_cell_length_b 5.46414115
_cell_length_c 5.45885413
_cell_angle_alpha 105.34306544
_cell_angle_beta 107.56023551
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Cr2C3
_chemical_formula_sum 'Tm2 Cr2 C3'
_cell_volume 89.99377795
_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
Tm Tm0 1 0.60780987 0.31699182 0.21561973 1.0
Tm Tm1 1 0.39217956 0.68300474 0.78435913 1.0
Cr Cr2 1 0.84479246 0.11215156 0.68958591 1.0
Cr Cr3 1 0.15520389 0.88784362 0.31040678 1.0
C C4 1 0.28154367 0.23456740 0.56308633 1.0
C C5 1 0.71846890 0.76543948 0.43693780 1.0
C C6 1 0.00000266 0.00000138 0.00000431 1.0
