CuGe3
Traditional Materials TRAMP-ID: mp-1184147 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CuGe3
MP-ID
mp-1184147
Elements
2
Sites
8
Density
6.7548
g/cm³
Volume
138.39
ų
Cell a
5.8316
Å
Cell b
5.8316
Å
Cell c
4.6989
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.90 | 3.4401 | 1.0 | (1,0,-1,1) |
| 35.55 | 2.5251 | 36.3 | (2,0,-2,0) |
| 38.31 | 2.3494 | 39.7 | (0,0,0,2) |
| 40.56 | 2.2243 | 100.0 | (2,0,-2,1) |
| 40.56 | 2.2243 | 50.0 | (2,-2,0,1) |
| 53.26 | 1.7201 | 22.1 | (2,0,-2,2) |
| 63.85 | 1.4579 | 8.1 | (2,2,-4,0) |
| 63.85 | 1.4579 | 16.3 | (4,-2,-2,0) |
| 70.79 | 1.3310 | 27.3 | (2,0,-2,3) |
| 75.27 | 1.2626 | 2.4 | (4,0,-4,0) |
| 75.27 | 1.2626 | 1.2 | (4,-4,0,0) |
| 76.97 | 1.2388 | 9.3 | (2,2,-4,2) |
| 76.97 | 1.2388 | 18.6 | (4,-2,-2,2) |
| 78.43 | 1.2193 | 13.1 | (4,0,-4,1) |
| 78.43 | 1.2193 | 6.6 | (4,-4,0,1) |
| 82.03 | 1.1747 | 4.1 | (0,0,0,4) |
| 87.76 | 1.1122 | 3.3 | (4,0,-4,2) |
| 87.76 | 1.1122 | 1.6 | (4,-4,0,2) |
Energy Properties
Formation Energy/atom
0.33008
eV/atom
Energy/atom
-12.78561
eV/atom
Energy above Hull
0.3301
eV/atom
Uncorrected Energy
-4.1639
eV/atom
Volume/atom
17.30
ų
c/a Ratio
0.8058
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Ge · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184147
Reference Citation
The crystal structure and related material properties of CuGe3 were obtained from the Materials Project database (MP-ID: mp-1184147, 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_CuGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83155098
_cell_length_b 5.83155098
_cell_length_c 4.69885700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998845
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuGe3
_chemical_formula_sum 'Cu2 Ge6'
_cell_volume 138.38565197
_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
Cu Cu0 1 0.66666700 0.33333300 0.25000000 1.0
Cu Cu1 1 0.33333300 0.66666700 0.75000000 1.0
Ge Ge2 1 0.34688100 0.17344000 0.75000000 1.0
Ge Ge3 1 0.82656000 0.17344000 0.75000000 1.0
Ge Ge4 1 0.82656000 0.65311900 0.75000000 1.0
Ge Ge5 1 0.17344000 0.82656000 0.25000000 1.0
Ge Ge6 1 0.17344000 0.34688100 0.25000000 1.0
Ge Ge7 1 0.65311900 0.82656000 0.25000000 1.0
