Ga3B
Traditional Materials TRAMP-ID: mp-1184351 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ga3B
MP-ID
mp-1184351
Elements
2
Sites
8
Density
5.3418
g/cm³
Volume
136.76
ų
Cell a
7.0633
Å
Cell b
7.0633
Å
Cell c
3.1654
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 |
|---|---|---|---|
| 14.48 | 6.1170 | 4.0 | (1,0,-1,0) |
| 25.22 | 3.5317 | 11.5 | (2,-1,-1,0) |
| 29.20 | 3.0585 | 15.4 | (2,-2,0,0) |
| 29.20 | 3.0585 | 30.8 | (2,0,-2,0) |
| 31.83 | 2.8113 | 49.4 | (1,0,-1,1) |
| 38.96 | 2.3120 | 46.5 | (3,-1,-2,0) |
| 41.04 | 2.1995 | 100.0 | (2,0,-2,1) |
| 44.43 | 2.0390 | 9.6 | (3,0,-3,0) |
| 51.77 | 1.7658 | 18.7 | (4,-2,-2,0) |
| 53.45 | 1.7142 | 30.8 | (3,0,-3,1) |
| 54.05 | 1.6966 | 2.1 | (4,-1,-3,0) |
| 58.30 | 1.5827 | 10.1 | (0,0,0,2) |
| 64.52 | 1.4443 | 1.2 | (2,-1,-1,2) |
| 66.52 | 1.4056 | 8.1 | (2,0,-2,2) |
| 66.64 | 1.4033 | 7.1 | (5,-2,-3,0) |
| 68.09 | 1.3770 | 10.5 | (4,0,-4,1) |
| 72.36 | 1.3060 | 14.3 | (3,-1,-2,2) |
| 73.87 | 1.2829 | 24.2 | (5,-2,-3,1) |
| 76.14 | 1.2503 | 3.7 | (3,0,-3,2) |
| 77.63 | 1.2300 | 3.3 | (5,-4,-1,1) |
| 77.63 | 1.2300 | 6.6 | (5,-1,-4,1) |
| 78.12 | 1.2234 | 3.6 | (5,-5,0,0) |
| 78.12 | 1.2234 | 7.3 | (5,0,-5,0) |
| 81.70 | 1.1786 | 9.4 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
0.51204
eV/atom
Energy/atom
-9.90663
eV/atom
Energy above Hull
0.5120
eV/atom
Uncorrected Energy
-3.4289
eV/atom
Volume/atom
17.10
ų
c/a Ratio
0.4481
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
Ga · 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
Ga · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184351
Reference Citation
The crystal structure and related material properties of Ga3B were obtained from the Materials Project database (MP-ID: mp-1184351, 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_Ga3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06330649
_cell_length_b 7.06330649
_cell_length_c 3.16537900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000462
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga3B
_chemical_formula_sum 'Ga6 B2'
_cell_volume 136.76420071
_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
Ga Ga0 1 0.19560100 0.39120200 0.25000000 1.0
Ga Ga1 1 0.60879800 0.80439900 0.25000000 1.0
Ga Ga2 1 0.19560100 0.80439900 0.25000000 1.0
Ga Ga3 1 0.80439900 0.60879800 0.75000000 1.0
Ga Ga4 1 0.39120200 0.19560100 0.75000000 1.0
Ga Ga5 1 0.80439900 0.19560100 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
