Basic Information
Formula
Tb2Mo2C3
MP-ID
mp-1025326
Elements
3
Sites
7
Density
8.6781
g/cm³
Volume
104.43
ų
Cell a
3.3489
Å
Cell b
5.7367
Å
Cell c
6.1376
Å
α Angle
112.07
°
β Angle
105.83
°
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 |
|---|---|---|---|
| 16.31 | 5.4358 | 1.6 | (0,0,1) |
| 16.79 | 5.2811 | 4.6 | (0,1,0) |
| 18.29 | 4.8514 | 1.5 | (0,1,-1) |
| 27.77 | 3.2123 | 16.1 | (0,1,1) |
| 27.88 | 3.2005 | 13.0 | (1,0,0) |
| 30.55 | 2.9259 | 29.1 | (0,1,-2) |
| 30.96 | 2.8882 | 16.8 | (1,-1,0) |
| 31.35 | 2.8532 | 38.3 | (0,2,-1) |
| 32.96 | 2.7179 | 42.8 | (0,0,2) |
| 33.95 | 2.6406 | 26.4 | (0,2,0) |
| 34.39 | 2.6074 | 100.0 | (1,1,0) |
| 35.96 | 2.4972 | 94.4 | (1,-1,1) |
| 37.06 | 2.4257 | 14.8 | (0,2,-2) |
| 41.77 | 2.1625 | 4.7 | (1,2,-1) |
| 42.96 | 2.1052 | 4.1 | (0,1,2) |
| 43.11 | 2.0984 | 12.4 | (1,-2,1) |
| 43.56 | 2.0776 | 22.9 | (0,2,1) |
| 44.57 | 2.0329 | 2.3 | (1,1,1) |
| 44.57 | 2.0329 | 2.3 | (1,-1,-2) |
| 47.09 | 1.9298 | 4.5 | (1,-1,2) |
| 48.58 | 1.8740 | 7.7 | (0,2,-3) |
| 49.49 | 1.8418 | 4.2 | (0,3,-2) |
| 50.01 | 1.8237 | 10.9 | (1,0,2) |
| 50.01 | 1.8237 | 10.9 | (1,0,-3) |
Energy Properties
Formation Energy/atom
-0.45525
eV/atom
Energy/atom
-21.08932
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.0893
eV/atom
Volume/atom
14.92
ų
c/a Ratio
1.8327
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
0.8013
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.114%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6065
smaller = more stable mixing
VEC
6.000
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-1025326
Reference Citation
The crystal structure and related material properties of Tb2Mo2C3 were obtained from the Materials Project database (MP-ID: mp-1025326, 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_Tb2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34889203
_cell_length_b 5.73674123
_cell_length_c 6.13756086
_cell_angle_alpha 112.07028791
_cell_angle_beta 105.83210513
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Mo2C3
_chemical_formula_sum 'Tb2 Mo2 C3'
_cell_volume 104.43046184
_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
Tb Tb0 1 0.39055955 0.17818623 0.78112111 1.0
Tb Tb1 1 0.60944045 0.82181377 0.21887889 1.0
Mo Mo2 1 0.15755736 0.32502736 0.31511571 1.0
Mo Mo3 1 0.84244264 0.67497264 0.68488429 1.0
C C4 1 0.24956652 0.73171354 0.49913405 1.0
C C5 1 0.75043348 0.26828646 0.50086595 1.0
C C6 1 -0.00000000 -0.00000000 -0.00000000 1.0
