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ZnGaO2

Alexandria ALEX

Alex-ID: agm005773645 · Space group: P2_1/m (#11)

Basic Information

Formula
ZnGaO2
Alex-ID
agm005773645
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
97.94
ų
Cell a
3.0228
Å
Cell b
5.4166
Å
Cell c
6.2190
Å
α angle
105.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGaO2
Zn
2.00 · 25.0%
Ga
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2322
eV/atom
Formation energy
-1.6719
eV/atom
Corrected total energy
-41.8229
eV
Raw total energy
-39.0137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7689_spg11

Decomposition

Zn(GaO2)2 Zn

Computed at

2023-07-13 05:41:51.463117

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: agm005773645).

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 agm005773645
data_agm005773645
_cell_length_a     3.02284
_cell_length_b     5.41656
_cell_length_c     6.21895
_cell_angle_alpha  105.87293
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.94281
_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
  Zn1 Zn 0.25000 0.17965 0.99816 1.00000
  Zn2 Zn 0.75000 0.82035 0.00184 1.00000
  Ga1 Ga 0.25000 0.74624 0.49957 1.00000
  Ga2 Ga 0.75000 0.25376 0.50043 1.00000
  O1 O 0.75000 0.85297 0.33528 1.00000
  O2 O 0.25000 0.37112 0.32663 1.00000
  O3 O 0.75000 0.62888 0.67337 1.00000
  O4 O 0.25000 0.14703 0.66472 1.00000
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