Basic Information
Formula
V5Ge3B
MP-ID
mp-1106398
Elements
3
Sites
18
Density
7.0731
g/cm³
Volume
226.99
ų
Cell a
7.3064
Å
Cell b
7.3063
Å
Cell c
4.9100
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 14.00 | 6.3275 | 7.3 | (1,0,-1,0) |
| 14.00 | 6.3275 | 14.7 | (1,-1,0,0) |
| 24.37 | 3.6532 | 4.6 | (2,-1,-1,0) |
| 24.37 | 3.6532 | 2.3 | (1,-2,1,0) |
| 28.21 | 3.1638 | 1.1 | (2,0,-2,0) |
| 28.21 | 3.1637 | 2.3 | (2,-2,0,0) |
| 30.50 | 2.9309 | 18.4 | (2,-1,-1,1) |
| 30.50 | 2.9309 | 9.2 | (1,-2,1,1) |
| 36.60 | 2.4550 | 50.5 | (0,0,0,2) |
| 37.61 | 2.3916 | 15.7 | (3,-1,-2,0) |
| 37.61 | 2.3916 | 15.7 | (3,-2,-1,0) |
| 37.61 | 2.3916 | 15.7 | (2,-3,1,0) |
| 39.37 | 2.2888 | 2.8 | (1,0,-1,2) |
| 39.37 | 2.2888 | 5.6 | (1,-1,0,2) |
| 42.02 | 2.1501 | 76.8 | (3,-1,-2,1) |
| 42.02 | 2.1501 | 76.8 | (3,-2,-1,1) |
| 42.02 | 2.1501 | 76.8 | (2,-3,1,1) |
| 42.88 | 2.1092 | 31.8 | (3,0,-3,0) |
| 42.88 | 2.1092 | 31.8 | (0,3,-3,0) |
| 42.88 | 2.1092 | 31.8 | (3,-3,0,0) |
| 44.46 | 2.0376 | 100.0 | (2,-1,-1,2) |
| 44.46 | 2.0376 | 50.0 | (1,-2,1,2) |
| 46.84 | 1.9396 | 9.0 | (2,0,-2,2) |
| 46.84 | 1.9395 | 18.1 | (2,-2,0,2) |
Energy Properties
Formation Energy/atom
-0.45809
eV/atom
Energy/atom
-7.78787
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.7624
eV/atom
Volume/atom
12.61
ų
c/a Ratio
0.6720
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
V · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.111
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.728
Family
Interstitial Alloy
Matrix Element
V · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1106398
Reference Citation
The crystal structure and related material properties of V5Ge3B were obtained from the Materials Project database (MP-ID: mp-1106398, 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_V5Ge3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30636397
_cell_length_b 7.30634314
_cell_length_c 4.90998178
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99990424
_symmetry_Int_Tables_number 1
_chemical_formula_structural V5Ge3B
_chemical_formula_sum 'V10 Ge6 B2'
_cell_volume 226.99291350
_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
V V0 1 0.66666671 0.33332798 0.99999958 1.0
V V1 1 0.33333329 0.66666227 0.99999958 1.0
V V2 1 0.33333329 0.66666227 0.50000042 1.0
V V3 1 0.66666671 0.33332798 0.50000042 1.0
V V4 1 0.75628689 0.75628864 0.75000000 1.0
V V5 1 0.24371311 1.00000175 0.75000000 1.0
V V6 1 0.00000000 0.24371759 0.75000000 1.0
V V7 1 0.24371388 0.24371705 0.25000000 1.0
V V8 1 0.75628612 1.00000317 0.25000000 1.0
V V9 1 1.00000000 0.75628804 0.25000000 1.0
Ge Ge10 1 0.39954116 0.39953594 0.75000000 1.0
Ge Ge11 1 0.60045884 0.99999478 0.75000000 1.0
Ge Ge12 1 1.00000000 0.60046924 0.75000000 1.0
Ge Ge13 1 0.60047055 0.60046412 0.25000000 1.0
Ge Ge14 1 0.39952945 0.99999457 0.25000000 1.0
Ge Ge15 1 0.00000000 0.39954274 0.25000000 1.0
B B16 1 0.00000000 1.00000144 0.99999964 1.0
B B17 1 0.00000000 1.00000144 0.50000036 1.0
