Basic Information
Formula
Tm2Ge4Mo3
MP-ID
mp-3294016
Elements
3
Sites
18
Density
9.7688
g/cm³
Volume
311.50
ų
Cell a
6.9883
Å
Cell b
6.8174
Å
Cell c
6.9218
Å
α Angle
70.84
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 18.58 | 4.7744 | 10.3 | (1,0,1) |
| 25.49 | 3.4942 | 1.4 | (2,0,0) |
| 26.54 | 3.3584 | 3.8 | (0,2,1) |
| 27.28 | 3.2691 | 5.1 | (0,0,2) |
| 27.71 | 3.2198 | 3.2 | (0,2,0) |
| 29.08 | 3.0712 | 5.3 | (2,1,0) |
| 29.51 | 3.0270 | 12.5 | (1,2,1) |
| 30.15 | 2.9641 | 14.1 | (2,1,1) |
| 30.18 | 2.9611 | 11.7 | (1,0,2) |
| 30.57 | 2.9243 | 5.9 | (1,2,0) |
| 31.98 | 2.7989 | 1.5 | (0,2,2) |
| 34.14 | 2.6261 | 43.8 | (2,1,-1) |
| 34.52 | 2.5982 | 50.8 | (1,2,2) |
| 34.87 | 2.5731 | 4.1 | (0,2,-1) |
| 36.89 | 2.4368 | 100.0 | (2,1,2) |
| 36.99 | 2.4300 | 25.3 | (1,1,-2) |
| 37.13 | 2.4213 | 34.2 | (2,2,1) |
| 37.24 | 2.4146 | 92.7 | (1,2,-1) |
| 37.68 | 2.3872 | 30.8 | (2,0,2) |
| 41.14 | 2.1943 | 3.3 | (3,0,1) |
| 41.21 | 2.1908 | 2.4 | (1,1,3) |
| 41.21 | 2.1905 | 60.0 | (3,1,0) |
| 41.33 | 2.1845 | 1.3 | (2,2,2) |
| 41.43 | 2.1794 | 32.3 | (0,0,3) |
Energy Properties
Formation Energy/atom
-0.57497
eV/atom
Energy/atom
-23.23563
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.2356
eV/atom
Volume/atom
17.31
ų
c/a Ratio
0.9905
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
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
Ge · 0.444
Element Family
PostTransition-Noble
Solute Fraction
0.556
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
2.6240
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.700%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3489
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
6.412
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294016
Reference Citation
The crystal structure and related material properties of Tm2Ge4Mo3 were obtained from the Materials Project database (MP-ID: mp-3294016, 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_Tm2Ge4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98833958
_cell_length_b 6.81742359
_cell_length_c 6.92180184
_cell_angle_alpha 70.83552418
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2Ge4Mo3
_chemical_formula_sum 'Tm4 Ge8 Mo6'
_cell_volume 311.49582427
_cell_formula_units_Z 2
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 0.32718486 0.55692291 0.80874304 1.0
Tm Tm1 1 0.82718486 0.94307709 0.19125696 1.0
Tm Tm2 1 0.67281514 0.44307709 0.19125696 1.0
Tm Tm3 1 0.17281514 0.05692291 0.80874304 1.0
Ge Ge4 1 0.54534898 0.85655979 0.90930970 1.0
Ge Ge5 1 0.04534898 0.64344021 0.09069030 1.0
Ge Ge6 1 0.45465102 0.14344021 0.09069030 1.0
Ge Ge7 1 0.95465102 0.35655979 0.90930970 1.0
Ge Ge8 1 0.13613410 0.86788500 0.49675471 1.0
Ge Ge9 1 0.63613410 0.63211500 0.50324529 1.0
Ge Ge10 1 0.86386590 0.13211500 0.50324529 1.0
Ge Ge11 1 0.36386590 0.36788500 0.49675471 1.0
Mo Mo12 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.84166164 0.74700605 0.75251614 1.0
Mo Mo15 1 0.34166164 0.75299395 0.24748386 1.0
Mo Mo16 1 0.15833836 0.25299395 0.24748386 1.0
Mo Mo17 1 0.65833836 0.24700605 0.75251614 1.0
