GaCuO2

弹性数据 ELA

MP-ID: mp-11019 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

GaCuO2

MP-ID

mp-11019

Elements

Sites

Density

6.2679

g/cm³

Volume

87.57

Å³

Cell a

2.9719

Cell b

2.9719

Cell c

11.4488

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

Stability

Yes

Packing Fraction

0.7405

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
15.48	5.7244	10.2	(0,0,0,2)
31.25	2.8622	64.1	(0,0,0,4)
34.86	2.5737	3.1	(1,-1,0,0)
34.86	2.5737	1.6	(1,0,-1,0)
35.76	2.5110	67.5	(1,-1,0,1)
35.76	2.5110	33.8	(1,0,-1,1)
38.35	2.3474	100.0	(1,-1,0,2)
38.35	2.3474	50.0	(1,0,-1,2)
42.36	2.1338	7.9	(1,-1,0,3)
42.36	2.1338	4.0	(1,0,-1,3)
47.51	1.9138	12.2	(1,-1,0,4)
47.51	1.9138	6.1	(1,0,-1,4)
53.57	1.7107	25.1	(1,0,-1,5)
60.39	1.5328	18.1	(1,-1,0,6)
60.39	1.5328	36.2	(1,0,-1,6)
62.51	1.4859	15.7	(1,-2,1,0)
62.51	1.4859	31.3	(2,-1,-1,0)
65.19	1.4311	8.8	(0,0,0,8)
67.90	1.3804	9.2	(1,-1,0,7)
67.90	1.3804	4.6	(1,0,-1,7)
71.54	1.3188	11.6	(1,-2,1,4)
71.54	1.3188	11.6	(2,-1,-1,4)
71.54	1.3188	11.6	(1,1,-2,4)
74.15	1.2788	6.2	(2,-2,0,1)

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Energy Properties

Formation Energy/atom

-1.67502

eV/atom

Energy/atom

-5.93082

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.0789

eV/atom

Volume/atom

10.95

Å³

c/a Ratio

3.8524

Electronic Properties

Metallic

Non-metal

Band Gap

0.789

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

148.405

GPa

G_VRH

58.853

GPa

Young's Modulus E

155.945

GPa

Poisson Ratio ν

0.325

Pugh Ratio K/G

2.522

Vickers Hardness Est.

4.352

GPa

Ductility

Brittle

Anisotropy

1.968

Lame λ

109.170

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.9680

Homogeneous Poisson ν

0.3250

Debye Temperature

494.5

Sound Velocity

3,433.7

m/s

Homogeneity

0.3250

Related Tasks

Related computation task IDs (7)

aaabnvde aaacmxgf aaadtsrg aaaelywu aaaepauy aaafbljw aaagbmwp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11019

Reference Citation

The crystal structure and related material properties of GaCuO2 were obtained from the Materials Project database (MP-ID: mp-11019, 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_GaCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97185305
_cell_length_b   2.97185400
_cell_length_c   11.44881994
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001184
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuO2
_chemical_formula_sum   'Ga2 Cu2 O4'
_cell_volume   87.56813597
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Ga  Ga1  1  -0.00000000  -0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.66666700  0.33333300  0.75000000  1.0
  Cu  Cu3  1  0.33333300  0.66666700  0.25000000  1.0
  O  O4  1  0.33333300  0.66666700  0.41168980  1.0
  O  O5  1  0.66666700  0.33333300  0.91168980  1.0
  O  O6  1  0.33333300  0.66666700  0.08831020  1.0
  O  O7  1  0.66666700  0.33333300  0.58831020  1.0

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