Ga2O3

Elasticity Data ELA

MP-ID: mp-886 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ga2O3

MP-ID

mp-886

Elements

Sites

Density

5.8876

g/cm³

Volume

105.73

Å³

Cell a

3.0476

Cell b

5.8174

Cell c

6.3265

α Angle

103.35

β Angle

103.94

γ Angle

90.00

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.68	5.6504	3.5	(0,1,0)
18.89	4.6976	8.7	(0,1,-1)
24.14	3.6871	4.0	(0,1,1)
29.97	2.9820	44.0	(0,0,2)
30.27	2.9527	4.5	(1,0,0)
30.38	2.9419	53.2	(0,1,-2)
31.65	2.8266	34.9	(0,2,-1)
31.67	2.8252	56.0	(0,2,0)
33.40	2.6826	12.4	(1,1,-1)
33.40	2.6826	12.4	(1,-1,0)
35.11	2.5559	100.0	(1,1,0)
37.17	2.4188	1.1	(1,0,1)
37.30	2.4110	34.7	(0,1,2)
38.30	2.3501	57.4	(1,1,-2)
38.32	2.3488	3.6	(0,2,-2)
38.36	2.3463	2.5	(0,2,1)
42.74	2.1156	8.9	(1,1,1)
42.99	2.1041	7.0	(1,2,-1)
44.57	2.0328	5.0	(0,1,-3)
45.63	1.9880	3.0	(0,0,3)
45.71	1.9848	15.8	(1,2,-2)
45.74	1.9838	7.5	(1,2,0)
48.10	1.8918	1.8	(1,1,-3)
48.46	1.8785	20.1	(1,0,2)

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Energy Properties

Formation Energy/atom

-2.26900

eV/atom

Energy/atom

-6.44901

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.2493

eV/atom

Volume/atom

10.57

Å³

c/a Ratio

2.0759

Electronic Properties

Metallic

Non-metal

Band Gap

2.015

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

155.545

GPa

G_VRH

70.553

GPa

Young's Modulus E

183.860

GPa

Poisson Ratio ν

0.303

Pugh Ratio K/G

2.205

Vickers Hardness Est.

6.565

GPa

Ductility

Brittle

Anisotropy

0.928

Lame λ

108.510

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9280

Homogeneous Poisson ν

0.3030

Debye Temperature

578.9

Sound Velocity

3,868.1

m/s

Homogeneity

0.3030

Related Tasks

Related computation task IDs (6)

aaabndgy aaacmyes aaadsaxz aaaelfkw aaaeuhnm aaafjini

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-886

Reference Citation

The crystal structure and related material properties of Ga2O3 were obtained from the Materials Project database (MP-ID: mp-886, 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_Ga2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04756735
_cell_length_b   5.81741012
_cell_length_c   6.32648587
_cell_angle_alpha   103.35150868
_cell_angle_beta   103.93717565
_cell_angle_gamma   89.99999801
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2O3
_chemical_formula_sum   'Ga4 O6'
_cell_volume   105.73376294
_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  0.65883830  0.31473034  0.31767659  1.0
  Ga  Ga1  1  0.34116170  0.68526966  0.68232341  1.0
  Ga  Ga2  1  0.09047340  0.79478600  0.18094879  1.0
  Ga  Ga3  1  0.90952660  0.20521400  0.81905121  1.0
  O  O4  1  0.49646913  0.25666409  0.99293825  1.0
  O  O5  1  0.50353087  0.74333591  0.00706175  1.0
  O  O6  1  0.17337106  0.56323016  0.34674212  1.0
  O  O7  1  0.82662894  0.43676984  0.65325788  1.0
  O  O8  1  0.83549552  0.89084592  0.67099003  1.0
  O  O9  1  0.16450448  0.10915408  0.32900997  1.0

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