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GaCuClO2

Alexandria ALEX

Alex-ID: agm005014414 · Space group: P2_1/m (#11)

Basic Information

Formula
GaCuClO2
Alex-ID
agm005014414
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
172.07
ų
Cell a
3.9321
Å
Cell b
6.7247
Å
Cell c
7.1335
Å
α angle
114.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCuClO2
Ga
2.00 · 20.0%
Cu
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-1.4796
eV/atom
Corrected total energy
-51.5149
eV
Raw total energy
-48.7057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1968_spg11

Decomposition

CuO CuCl2 Ga2O3

Computed at

2023-03-26 12:10:58.832718

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: agm005014414).

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 agm005014414
data_agm005014414
_cell_length_a     3.93208
_cell_length_b     6.72469
_cell_length_c     7.13351
_cell_angle_alpha  114.18057
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.07427
_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 0.25000 0.85593 0.83448 1.00000
  Ga2 Ga 0.75000 0.14407 0.16552 1.00000
  Cu1 Cu 0.75000 0.02950 0.64196 1.00000
  Cu2 Cu 0.25000 0.97050 0.35804 1.00000
  Cl1 Cl 0.75000 0.49025 0.24887 1.00000
  Cl2 Cl 0.25000 0.50975 0.75113 1.00000
  O1 O 0.75000 0.95230 0.87113 1.00000
  O2 O 0.25000 0.04770 0.12887 1.00000
  O3 O 0.25000 0.98851 0.63719 1.00000
  O4 O 0.75000 0.01149 0.36281 1.00000
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