Basic Information
Formula
ThGe2
MP-ID
mp-10128
Elements
2
Sites
6
Density
9.0067
g/cm³
Volume
139.13
ų
Cell a
4.0691
Å
Cell b
4.0691
Å
Cell c
8.8819
Å
α Angle
103.24
°
β Angle
103.24
°
γ Angle
90.00
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
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 |
|---|---|---|---|
| 21.15 | 4.2015 | 19.9 | (0,0,2) |
| 22.48 | 3.9548 | 10.8 | (1,0,-1) |
| 27.08 | 3.2922 | 40.2 | (1,0,-2) |
| 32.90 | 2.7221 | 100.0 | (1,1,-2) |
| 34.61 | 2.5914 | 56.3 | (1,0,-3) |
| 43.06 | 2.1007 | 2.1 | (0,0,4) |
| 43.78 | 2.0678 | 32.8 | (1,0,-4) |
| 44.53 | 2.0345 | 33.0 | (2,0,-1) |
| 45.18 | 2.0070 | 2.6 | (1,1,-4) |
| 49.80 | 1.8311 | 8.9 | (2,0,-3) |
| 50.44 | 1.8092 | 2.9 | (2,1,-2) |
| 52.90 | 1.7307 | 13.3 | (2,1,-3) |
| 54.03 | 1.6972 | 8.6 | (1,0,-5) |
| 57.60 | 1.6003 | 26.4 | (2,1,-4) |
| 63.67 | 1.4615 | 2.9 | (2,0,-5) |
| 64.18 | 1.4512 | 11.8 | (1,1,-6) |
| 64.23 | 1.4502 | 21.1 | (2,1,-5) |
| 64.81 | 1.4386 | 10.9 | (2,2,-2) |
| 65.23 | 1.4303 | 1.1 | (1,0,-6) |
| 66.80 | 1.4005 | 4.8 | (0,0,6) |
| 69.00 | 1.3611 | 3.5 | (2,2,-4) |
| 71.58 | 1.3183 | 2.8 | (3,0,-3) |
| 72.53 | 1.3033 | 7.3 | (2,1,-6) |
| 74.62 | 1.2719 | 19.4 | (3,1,-3) |
Energy Properties
Formation Energy/atom
-0.56602
eV/atom
Energy/atom
-34.30576
eV/atom
Energy above Hull
0.1122
eV/atom
Uncorrected Energy
-6.0792
eV/atom
Volume/atom
23.19
ų
c/a Ratio
2.1828
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
KVRH
85.821
GPa
GVRH
33.162
GPa
Young's Modulus E
88.134
GPa
Poisson Ratio ν
0.329
Pugh Ratio K/G
2.588
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.787
Lame λ
63.713
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.548
Family
Binary Alloy
Matrix Element
Ge · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10128
Reference Citation
The crystal structure and related material properties of ThGe2 were obtained from the Materials Project database (MP-ID: mp-10128, 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_ThGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06906200
_cell_length_b 4.06906200
_cell_length_c 8.88189452
_cell_angle_alpha 103.24202954
_cell_angle_beta 103.24202954
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThGe2
_chemical_formula_sum 'Th2 Ge4'
_cell_volume 139.12972562
_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
Th Th0 1 0.50000000 0.50000000 0.00000000 1.0
Th Th1 1 0.75000000 0.25000000 0.50000000 1.0
Ge Ge2 1 0.32990900 0.82990900 0.65981800 1.0
Ge Ge3 1 0.07990900 0.07990900 0.15981800 1.0
Ge Ge4 1 0.17009100 0.67009100 0.34018200 1.0
Ge Ge5 1 0.92009100 0.92009100 0.84018200 1.0
