Navigation

HEAS Data Platform · Materials Science Database

Mg(Ga5O8)2

Alexandria ALEX

Alex-ID: agm017113366 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Mg(Ga5O8)2
Alex-ID
agm017113366
Elements
3
Sites
27
Space group
R3m (#160)
Crystal system
trigonal
Volume
292.65
ų
Cell a
10.0787
Å
Cell b
10.0787
Å
Cell c
10.0787
Å
α angle
34.48
°
β angle
34.48
°
γ angle
34.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Ga5O8)2
Mg
1.00 · 3.7%
Ga
10.00 · 37.0%
O
16.00 · 59.3%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-2.3149
eV/atom
Corrected total energy
-173.7204
eV
Raw total energy
-162.4838
eV

Electronic Structure

Indirect band gap
1.9785
eV
Direct band gap
1.9931
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB10C16_7_spg160

Decomposition

Mg(GaO2)2 Ga2O3

Computed at

2024-12-28 14:02:47

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: agm017113366).

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 agm017113366
data_agm017113366
_cell_length_a     10.07872
_cell_length_b     10.07872
_cell_length_c     10.07872
_cell_angle_alpha  34.47601
_cell_angle_beta   34.47601
_cell_angle_gamma  34.47601
_cell_volume       292.65122
_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 0.81024 0.81024 0.81024 1.00000
  Ga1 Ga 0.49782 0.49782 0.49782 1.00000
  Ga2 Ga 0.69233 0.69233 0.69233 1.00000
  Ga3 Ga 0.74879 0.24555 0.24555 1.00000
  Ga4 Ga 0.24555 0.74879 0.24555 1.00000
  Ga5 Ga 0.75925 0.24409 0.75925 1.00000
  Ga6 Ga 0.18938 0.18938 0.18938 1.00000
  Ga7 Ga 0.75925 0.75925 0.24409 1.00000
  Ga8 Ga 0.24555 0.24555 0.74879 1.00000
  Ga9 Ga 0.24409 0.75925 0.75925 1.00000
  Ga10 Ga 0.30889 0.30889 0.30889 1.00000
  O1 O 0.60498 0.60498 0.15621 1.00000
  O2 O 0.60498 0.15621 0.60498 1.00000
  O3 O 0.62307 0.62307 0.62307 1.00000
  O4 O 0.88336 0.37336 0.88336 1.00000
  O5 O 0.12245 0.12245 0.12245 1.00000
  O6 O 0.88336 0.88336 0.37336 1.00000
  O7 O 0.85161 0.38865 0.38865 1.00000
  O8 O 0.37336 0.88336 0.88336 1.00000
  O9 O 0.15621 0.60498 0.60498 1.00000
  O10 O 0.11891 0.11891 0.62314 1.00000
  O11 O 0.62314 0.11891 0.11891 1.00000
  O12 O 0.11891 0.62314 0.11891 1.00000
  O13 O 0.37539 0.37539 0.37539 1.00000
  O14 O 0.88135 0.88135 0.88135 1.00000
  O15 O 0.38865 0.85161 0.38865 1.00000
  O16 O 0.38865 0.38865 0.85161 1.00000
Get direct link