Basic Information
Formula
TiGe2Mo5
MP-ID
mp-3202252
Elements
3
Sites
8
Density
9.2706
g/cm³
Volume
120.52
ų
Cell a
4.8925
Å
Cell b
4.9632
Å
Cell c
4.9632
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-4m2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 17.87 | 4.9632 | 5.6 | (0,1,0) |
| 18.13 | 4.8925 | 2.7 | (1,0,0) |
| 25.57 | 3.4843 | 8.0 | (1,1,0) |
| 31.37 | 2.8517 | 3.4 | (1,1,1) |
| 36.20 | 2.4816 | 32.9 | (0,2,0) |
| 36.74 | 2.4463 | 28.4 | (2,0,0) |
| 40.65 | 2.2196 | 62.0 | (0,2,1) |
| 40.77 | 2.2132 | 82.8 | (1,2,0) |
| 41.14 | 2.1942 | 60.7 | (2,1,0) |
| 44.84 | 2.0213 | 100.0 | (1,2,1) |
| 45.18 | 2.0068 | 34.0 | (2,1,1) |
| 52.12 | 1.7548 | 1.1 | (0,2,2) |
| 55.94 | 1.6438 | 1.1 | (2,2,1) |
| 62.11 | 1.4945 | 1.0 | (1,3,1) |
| 65.46 | 1.4259 | 18.4 | (2,2,2) |
| 68.12 | 1.3765 | 13.0 | (0,3,2) |
| 68.46 | 1.3704 | 12.4 | (2,3,0) |
| 68.90 | 1.3629 | 17.1 | (3,2,0) |
| 71.15 | 1.3251 | 24.1 | (1,3,2) |
| 71.41 | 1.3210 | 17.0 | (2,3,1) |
| 71.83 | 1.3142 | 23.6 | (3,2,1) |
| 76.82 | 1.2408 | 18.8 | (0,4,0) |
| 78.14 | 1.2231 | 8.9 | (4,0,0) |
| 88.00 | 1.1098 | 4.9 | (0,4,2) |
Energy Properties
Formation Energy/atom
-0.29175
eV/atom
Energy/atom
-21.67195
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.6719
eV/atom
Volume/atom
15.06
ų
c/a Ratio
1.0145
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Mo · 0.625
Element Family
4d-TM
Solute Fraction
0.375
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
6.0644
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.219%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2011
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.907
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202252
Reference Citation
The crystal structure and related material properties of TiGe2Mo5 were obtained from the Materials Project database (MP-ID: mp-3202252, 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_TiGe2Mo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89251788
_cell_length_b 4.96320265
_cell_length_c 4.96320265
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiGe2Mo5
_chemical_formula_sum 'Ti1 Ge2 Mo5'
_cell_volume 120.51925491
_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
Ti Ti0 1 0.25000000 0.00000000 0.50000000 1.0
Ge Ge1 1 0.00566958 0.00000000 0.00000000 1.0
Ge Ge2 1 0.49433042 0.50000000 0.50000000 1.0
Mo Mo3 1 0.75000000 0.00000000 0.50000000 1.0
Mo Mo4 1 0.99761181 0.50000000 0.24922609 1.0
Mo Mo5 1 0.99761181 0.50000000 0.75077391 1.0
Mo Mo6 1 0.50238819 0.74922609 0.00000000 1.0
Mo Mo7 1 0.50238819 0.25077391 0.00000000 1.0
