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GaCuO2

Alexandria ALEX

Alex-ID: agm005243428 · Space group: Pna2_1 (#33)

Basic Information

Formula
GaCuO2
Alex-ID
agm005243428
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
214.77
ų
Cell a
5.6283
Å
Cell b
5.8373
Å
Cell c
6.5370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCuO2
Ga
4.00 · 25.0%
Cu
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1393
eV/atom
Formation energy
-1.5209
eV/atom
Corrected total energy
-92.7571
eV
Raw total energy
-87.1388
eV

Electronic Structure

Indirect band gap
0.7127
eV
Direct band gap
0.7619
eV
DOS at Fermi level
-0.3737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8034_spg33

Decomposition

GaCuO2

Computed at

2023-05-07 09:06:51.375591

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243428).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005243428
data_agm005243428
_cell_length_a     5.62827
_cell_length_b     5.83732
_cell_length_c     6.53698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.76611
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ga1 Ga 0.02671 0.56184 0.37601 1.00000
  Ga2 Ga 0.52671 0.43816 0.62399 1.00000
  Ga3 Ga 0.52671 0.93816 0.87601 1.00000
  Ga4 Ga 0.02671 0.06184 0.12399 1.00000
  Cu1 Cu 0.43823 0.03610 0.38412 1.00000
  Cu2 Cu 0.93823 0.96390 0.61588 1.00000
  Cu3 Cu 0.93823 0.46390 0.88412 1.00000
  Cu4 Cu 0.43823 0.53610 0.11588 1.00000
  O1 O 0.93837 0.87038 0.34028 1.00000
  O2 O 0.43837 0.12962 0.65972 1.00000
  O3 O 0.43837 0.62962 0.84028 1.00000
  O4 O 0.93837 0.37038 0.15972 1.00000
  O5 O 0.85949 0.95689 0.89701 1.00000
  O6 O 0.35949 0.04311 0.10299 1.00000
  O7 O 0.35949 0.54311 0.39701 1.00000
  O8 O 0.85949 0.45689 0.60299 1.00000
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