GaO
Traditional Materials TRAMP-ID: mp-1183990 · Space group: P6_3mc (#186)
Basic Information
Formula
GaO
MP-ID
mp-1183990
Elements
2
Sites
4
Density
5.0138
g/cm³
Volume
56.78
ų
Cell a
3.3432
Å
Cell b
3.3432
Å
Cell c
5.8664
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 30.48 | 2.9332 | 62.5 | (0,0,0,2) |
| 30.88 | 2.8953 | 22.9 | (1,-1,0,0) |
| 30.88 | 2.8953 | 45.9 | (1,0,-1,0) |
| 34.55 | 2.5963 | 50.0 | (1,-1,0,1) |
| 34.55 | 2.5963 | 100.0 | (1,0,-1,1) |
| 43.94 | 2.0605 | 33.7 | (1,0,-1,2) |
| 54.93 | 1.6716 | 32.4 | (2,-1,-1,0) |
| 54.93 | 1.6716 | 16.2 | (1,1,-2,0) |
| 56.81 | 1.6205 | 62.0 | (1,0,-1,3) |
| 63.42 | 1.4666 | 5.0 | (0,0,0,4) |
| 64.12 | 1.4523 | 27.9 | (2,-1,-1,2) |
| 64.12 | 1.4523 | 13.9 | (1,1,-2,2) |
| 64.35 | 1.4476 | 2.4 | (2,-2,0,0) |
| 64.35 | 1.4476 | 4.8 | (2,0,-2,0) |
| 66.53 | 1.4055 | 7.5 | (2,-2,0,1) |
| 66.53 | 1.4055 | 15.0 | (2,0,-2,1) |
| 72.21 | 1.3083 | 5.1 | (1,0,-1,4) |
| 72.86 | 1.2981 | 2.4 | (2,-2,0,2) |
| 72.86 | 1.2981 | 4.7 | (2,0,-2,2) |
| 83.00 | 1.1635 | 6.4 | (2,-2,0,3) |
| 83.00 | 1.1635 | 12.8 | (2,0,-2,3) |
| 88.74 | 1.1024 | 8.2 | (2,-1,-1,4) |
| 88.74 | 1.1024 | 4.1 | (1,1,-2,4) |
| 89.58 | 1.0943 | 1.9 | (3,-2,-1,0) |
Energy Properties
Formation Energy/atom
-1.38477
eV/atom
Energy/atom
-5.37280
eV/atom
Energy above Hull
0.5061
eV/atom
Uncorrected Energy
-5.0293
eV/atom
Volume/atom
14.20
ų
c/a Ratio
1.7547
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0056
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.344
Family
Binary Alloy
Matrix Element
Ga · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183990
Reference Citation
The crystal structure and related material properties of GaO were obtained from the Materials Project database (MP-ID: mp-1183990, 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_GaO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34314655
_cell_length_b 3.34314655
_cell_length_c 5.86635800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001089
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaO
_chemical_formula_sum 'Ga2 O2'
_cell_volume 56.78190728
_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 0.66666700 0.33333300 0.50438100 1.0
Ga Ga1 1 0.33333300 0.66666700 0.00438100 1.0
O O2 1 0.66666700 0.33333300 0.87062100 1.0
O O3 1 0.33333300 0.66666700 0.37062100 1.0
