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MgZn(GaO2)4

Alexandria ALEX

Alex-ID: agm061379445 · Space group: R3m (#160)

Basic Information

Formula
MgZn(GaO2)4
Alex-ID
agm061379445
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
149.37
ų
Cell a
5.9474
Å
Cell b
5.9474
Å
Cell c
5.9474
Å
α angle
60.18
°
β angle
60.18
°
γ angle
60.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn(GaO2)4
Mg
1.00 · 7.1%
Zn
1.00 · 7.1%
Ga
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-2.3397
eV/atom
Corrected total energy
-87.4112
eV
Raw total energy
-81.7929
eV

Electronic Structure

Indirect band gap
1.9608
eV
Direct band gap
1.9835
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Zn(GaO2)2 Mg(GaO2)2

Computed at

2024-12-04 06:17:07

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: agm061379445).

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 agm061379445
data_agm061379445
_cell_length_a     5.94740
_cell_length_b     5.94740
_cell_length_c     5.94740
_cell_angle_alpha  60.18397
_cell_angle_beta   60.18397
_cell_angle_gamma  60.18397
_cell_volume       149.37287
_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
  Mg1 Mg 0.99887 0.99887 0.99887 1.00000
  Zn1 Zn 0.62034 0.62034 0.62034 1.00000
  Ga1 Ga 0.38031 0.38031 0.38031 1.00000
  Ga2 Ga 0.99750 0.99750 0.50810 1.00000
  Ga3 Ga 0.50810 0.99750 0.99750 1.00000
  Ga4 Ga 0.99750 0.50810 0.99750 1.00000
  O1 O 0.75598 0.75598 0.21593 1.00000
  O2 O 0.21593 0.75598 0.75598 1.00000
  O3 O 0.75598 0.21593 0.75598 1.00000
  O4 O 0.75833 0.75833 0.75833 1.00000
  O5 O 0.24644 0.24644 0.77314 1.00000
  O6 O 0.77314 0.24644 0.24644 1.00000
  O7 O 0.24644 0.77314 0.24644 1.00000
  O8 O 0.24512 0.24512 0.24512 1.00000
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