Ge3B
Traditional Materials TRAMP-ID: mp-976080 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ge3B
MP-ID
mp-976080
Elements
2
Sites
8
Density
5.8681
g/cm³
Volume
129.45
ų
Cell a
5.5742
Å
Cell b
5.5742
Å
Cell c
4.8107
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.38 | 4.8274 | 5.9 | (1,0,-1,0) |
| 26.15 | 3.4076 | 34.3 | (1,0,-1,1) |
| 32.12 | 2.7871 | 3.8 | (1,1,-2,0) |
| 32.12 | 2.7871 | 7.5 | (2,-1,-1,0) |
| 37.25 | 2.4137 | 23.3 | (2,0,-2,0) |
| 37.39 | 2.4054 | 31.0 | (0,0,0,2) |
| 41.87 | 2.1574 | 100.0 | (2,0,-2,1) |
| 41.97 | 2.1529 | 1.6 | (1,0,-1,2) |
| 49.99 | 1.8246 | 1.3 | (2,1,-3,0) |
| 49.99 | 1.8246 | 2.6 | (3,-1,-2,0) |
| 50.09 | 1.8210 | 6.6 | (2,-1,-1,2) |
| 53.73 | 1.7060 | 1.9 | (2,1,-3,1) |
| 53.73 | 1.7060 | 3.7 | (3,-1,-2,1) |
| 53.80 | 1.7038 | 15.7 | (2,0,-2,2) |
| 57.25 | 1.6091 | 2.3 | (3,0,-3,0) |
| 60.87 | 1.5218 | 3.3 | (1,0,-1,3) |
| 64.05 | 1.4537 | 3.6 | (3,-1,-2,2) |
| 67.17 | 1.3936 | 15.5 | (4,-2,-2,0) |
| 70.40 | 1.3375 | 2.5 | (3,0,-3,2) |
| 70.50 | 1.3357 | 20.5 | (2,0,-2,3) |
| 73.41 | 1.2899 | 3.5 | (4,-1,-3,1) |
| 79.40 | 1.2069 | 1.6 | (4,0,-4,0) |
| 79.49 | 1.2058 | 6.4 | (2,2,-4,2) |
| 79.49 | 1.2058 | 12.8 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
0.98607
eV/atom
Energy/atom
-11.25450
eV/atom
Energy above Hull
0.9861
eV/atom
Uncorrected Energy
-4.1510
eV/atom
Volume/atom
16.18
ų
c/a Ratio
0.8630
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.250
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-976080
Reference Citation
The crystal structure and related material properties of Ge3B were obtained from the Materials Project database (MP-ID: mp-976080, 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_Ge3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57421766
_cell_length_b 5.57421766
_cell_length_c 4.81073400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999595
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge3B
_chemical_formula_sum 'Ge6 B2'
_cell_volume 129.45232029
_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
Ge Ge0 1 0.17203900 0.34407800 0.25000000 1.0
Ge Ge1 1 0.65592200 0.82796100 0.25000000 1.0
Ge Ge2 1 0.17203900 0.82796100 0.25000000 1.0
Ge Ge3 1 0.82796100 0.65592200 0.75000000 1.0
Ge Ge4 1 0.34407800 0.17203900 0.75000000 1.0
Ge Ge5 1 0.82796100 0.17203900 0.75000000 1.0
B B6 1 0.33333300 0.66666700 0.75000000 1.0
B B7 1 0.66666700 0.33333300 0.25000000 1.0
