CuGe3
传统材料 TRAMP-ID: mp-1025440 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CuGe3
MP-ID
mp-1025440
Elements
2
Sites
8
Density
6.3976
g/cm³
Volume
146.11
ų
Cell a
4.3454
Å
Cell b
4.3454
Å
Cell c
8.9349
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.87 | 4.4675 | 8.3 | (0,0,0,2) |
| 23.64 | 3.7633 | 6.1 | (1,0,-1,0) |
| 31.07 | 2.8782 | 35.9 | (1,0,-1,2) |
| 38.55 | 2.3354 | 100.0 | (1,0,-1,3) |
| 40.38 | 2.2337 | 3.7 | (0,0,0,4) |
| 41.56 | 2.1727 | 98.3 | (2,-1,-1,0) |
| 46.48 | 1.9539 | 3.4 | (2,-1,-1,2) |
| 46.48 | 1.9539 | 1.7 | (1,1,-2,2) |
| 47.32 | 1.9208 | 6.6 | (1,0,-1,4) |
| 52.79 | 1.7341 | 8.0 | (2,0,-2,2) |
| 57.98 | 1.5908 | 29.1 | (2,0,-2,3) |
| 59.34 | 1.5575 | 6.8 | (2,-1,-1,4) |
| 62.35 | 1.4892 | 9.1 | (0,0,0,6) |
| 64.78 | 1.4391 | 2.6 | (2,0,-2,4) |
| 69.33 | 1.3553 | 7.1 | (3,-1,-2,2) |
| 73.83 | 1.2835 | 9.2 | (3,-2,-1,3) |
| 73.83 | 1.2835 | 18.4 | (3,-1,-2,3) |
| 75.84 | 1.2544 | 5.2 | (3,-3,0,0) |
| 75.84 | 1.2544 | 10.5 | (3,0,-3,0) |
| 77.75 | 1.2283 | 28.0 | (2,-1,-1,6) |
| 79.96 | 1.1998 | 1.9 | (3,-1,-2,4) |
| 89.63 | 1.0938 | 1.4 | (3,0,-3,4) |
Energy Properties
Formation Energy/atom
0.30763
eV/atom
Energy/atom
-12.80806
eV/atom
Energy above Hull
0.3076
eV/atom
Uncorrected Energy
-4.1863
eV/atom
Volume/atom
18.26
ų
c/a Ratio
2.0562
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0025
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
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-1025440
Reference Citation
The crystal structure and related material properties of CuGe3 were obtained from the Materials Project database (MP-ID: mp-1025440, 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 4.34543826
_cell_length_b 4.34543826
_cell_length_c 8.93491600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000397
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuGe3
_chemical_formula_sum 'Cu2 Ge6'
_cell_volume 146.11279757
_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 0.33333300 0.66666700 0.25000000 1.0
Cu Cu1 1 0.66666700 0.33333300 0.75000000 1.0
Ge Ge2 1 0.33333300 0.66666700 0.57561000 1.0
Ge Ge3 1 0.66666700 0.33333300 0.42439000 1.0
Ge Ge4 1 0.66666700 0.33333300 0.07561000 1.0
Ge Ge5 1 0.33333300 0.66666700 0.92439000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.25000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.75000000 1.0
