Basic Information
Formula
Ti3Ge
MP-ID
mp-998987
Elements
2
Sites
4
Density
5.6013
g/cm³
Volume
64.11
ų
Cell a
4.4923
Å
Cell b
4.4923
Å
Cell c
4.4923
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.27 | 3.6680 | 3.9 | (1,1,1) |
| 28.09 | 3.1766 | 2.1 | (1,1,0) |
| 40.15 | 2.2462 | 100.0 | (2,1,1) |
| 47.46 | 1.9155 | 2.3 | (2,2,1) |
| 58.07 | 1.5883 | 15.6 | (2,2,0) |
| 63.87 | 1.4575 | 1.0 | (3,2,2) |
| 72.95 | 1.2968 | 30.2 | (3,3,2) |
| 86.70 | 1.1231 | 9.4 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.30230
eV/atom
Energy/atom
-13.47361
eV/atom
Energy above Hull
0.1923
eV/atom
Uncorrected Energy
-7.3490
eV/atom
Volume/atom
16.03
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.6881
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.026330
μB/ų
Elastic Properties
KVRH
123.634
GPa
GVRH
38.711
GPa
Young's Modulus E
105.158
GPa
Poisson Ratio ν
0.358
Pugh Ratio K/G
3.194
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
3.043
Lame λ
97.827
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.758
Family
Ti-based Alloy
Matrix Element
Ti · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998987
Reference Citation
The crystal structure and related material properties of Ti3Ge were obtained from the Materials Project database (MP-ID: mp-998987, 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_Ti3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49233848
_cell_length_b 4.49233848
_cell_length_c 4.49233848
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Ge
_chemical_formula_sum 'Ti3 Ge1'
_cell_volume 64.10655140
_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 0.75000000 0.75000000 0.75000000 1.0
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1.0
