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Mg2AlBiO6

Alexandria ALEX

Alex-ID: agm004953293 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Mg2AlBiO6
Alex-ID
agm004953293
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
110.38
ų
Cell a
5.2316
Å
Cell b
5.2318
Å
Cell c
5.5506
Å
α angle
61.88
°
β angle
61.88
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2AlBiO6
Mg
2.00 · 20.0%
Al
1.00 · 10.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-2.5225
eV/atom
Corrected total energy
-65.7896
eV
Raw total energy
-61.5759
eV

Electronic Structure

Indirect band gap
1.3699
eV
Direct band gap
1.4210
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

MgO8 Mg4Bi2O9 MgAl2O4 BiO2

Computed at

2022-07-30 14:30:27.965961

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: agm004953293).

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 agm004953293
data_agm004953293
_cell_length_a     5.23163
_cell_length_b     5.23185
_cell_length_c     5.55062
_cell_angle_alpha  61.88128
_cell_angle_beta   61.88317
_cell_angle_gamma  59.99405
_cell_volume       110.37848
_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 0.52083 0.52085 0.43745 1.00000
  Mg2 Mg 0.02545 0.02548 0.92370 1.00000
  Al1 Al 0.81400 0.81401 0.55794 1.00000
  Bi1 Bi 0.31243 0.31246 0.06266 1.00000
  O1 O 0.62601 0.19660 0.26653 1.00000
  O2 O 0.19662 0.91087 0.26650 1.00000
  O3 O 0.91083 0.62602 0.26655 1.00000
  O4 O 0.44327 0.71985 0.74464 1.00000
  O5 O 0.71990 0.09217 0.74465 1.00000
  O6 O 0.09227 0.44329 0.74460 1.00000
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