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GaCuO2

Elasticity Data ELA

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

Basic Information

Formula
GaCuO2
MP-ID
mp-11019
Elements
3
Sites
8
Density
6.2679
g/cm³
Volume
87.57
ų
Cell a
2.9719
Å
Cell b
2.9719
Å
Cell c
11.4488
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
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
3.8524

Electronic Properties

Metallic
Non-metal
Band Gap
0.789
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

KVRH
148.405
GPa
GVRH
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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.9680
Homogeneous Poisson ν
0.3250
Debye Temperature
494.5
K
Sound Velocity
3,433.7
m/s
Homogeneity
0.3250

Related Tasks

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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