Basic Information
Formula
Tm2Mo2C3
MP-ID
mp-1025369
Elements
3
Sites
7
Density
9.4008
g/cm³
Volume
99.94
ų
Cell a
3.3017
Å
Cell b
5.6399
Å
Cell c
5.9992
Å
α Angle
110.61
°
β Angle
105.97
°
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 |
|---|---|---|---|
| 16.52 | 5.3670 | 1.3 | (0,0,1) |
| 16.89 | 5.2482 | 7.2 | (0,1,0) |
| 18.83 | 4.7129 | 2.6 | (0,1,-1) |
| 27.79 | 3.2104 | 16.9 | (0,1,1) |
| 28.28 | 3.1558 | 13.8 | (1,0,0) |
| 31.40 | 2.8493 | 25.3 | (0,1,-2) |
| 31.47 | 2.8430 | 13.3 | (1,-1,0) |
| 32.01 | 2.7957 | 40.3 | (0,2,-1) |
| 33.39 | 2.6835 | 44.1 | (0,0,2) |
| 34.17 | 2.6241 | 22.2 | (0,2,0) |
| 34.71 | 2.5844 | 100.0 | (1,1,0) |
| 36.74 | 2.4459 | 92.0 | (1,-1,1) |
| 38.19 | 2.3564 | 11.8 | (0,2,-2) |
| 42.36 | 2.1338 | 5.2 | (1,2,-1) |
| 43.12 | 2.0981 | 2.6 | (0,1,2) |
| 43.59 | 2.0764 | 24.9 | (0,2,1) |
| 44.09 | 2.0538 | 12.0 | (1,-2,1) |
| 44.88 | 2.0197 | 3.9 | (1,1,1) |
| 48.15 | 1.8898 | 3.7 | (1,-1,2) |
| 48.47 | 1.8782 | 1.1 | (0,3,-1) |
| 50.10 | 1.8207 | 8.4 | (0,2,-3) |
| 50.72 | 1.7998 | 19.9 | (1,0,2) |
| 50.80 | 1.7972 | 3.6 | (0,3,-2) |
| 52.05 | 1.7570 | 2.2 | (1,-2,2) |
Energy Properties
Formation Energy/atom
-0.51230
eV/atom
Energy/atom
-22.25913
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.2591
eV/atom
Volume/atom
14.28
ų
c/a Ratio
1.8170
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
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
0.8161
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.114%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5414
smaller = more stable mixing
VEC
7.143
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-1025369
Reference Citation
The crystal structure and related material properties of Tm2Mo2C3 were obtained from the Materials Project database (MP-ID: mp-1025369, 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_Tm2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30167259
_cell_length_b 5.63988729
_cell_length_c 5.99915260
_cell_angle_alpha 110.61216119
_cell_angle_beta 105.97263674
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Mo2C3
_chemical_formula_sum 'Tm2 Mo2 C3'
_cell_volume 99.93850139
_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 0.38898868 0.17239745 0.77797836 1.0
Tm Tm1 1 0.61101132 0.82760255 0.22202164 1.0
Mo Mo2 1 0.15584934 0.32743718 0.31169968 1.0
Mo Mo3 1 0.84415066 0.67256282 0.68830032 1.0
C C4 1 0.24783233 0.73643727 0.49566466 1.0
C C5 1 0.75216767 0.26356273 0.50433534 1.0
C C6 1 0.00000000 0.00000000 -0.00000000 1.0
