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HEAS Data Platform · Materials Science Database

Mg2BiO6

Alexandria ALEX

Alex-ID: agm097701985 · Space group: Pm (#6)

Basic Information

Formula
Mg2BiO6
Alex-ID
agm097701985
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
143.51
ų
Cell a
4.1536
Å
Cell b
3.6065
Å
Cell c
9.6795
Å
α angle
90.00
°
β angle
98.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2BiO6
Mg
2.00 · 22.2%
Bi
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
-1.7992
eV/atom
Corrected total energy
-53.0123
eV
Raw total energy
-48.7986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
2.5910
Total magnetisation
1.8795
μB

Additional Information

Prototype ID

AB2C6_5692_spg2

Decomposition

BiO2 Mg4Bi2O9 MgO8

Computed at

2025-04-08 14:04:28

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: agm097701985).

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 agm097701985
data_agm097701985
_cell_length_a     4.15363
_cell_length_b     3.60649
_cell_length_c     9.67952
_cell_angle_alpha  90.00000
_cell_angle_beta   98.20643
_cell_angle_gamma  90.00000
_cell_volume       143.51458
_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 0.68675 0.50000 0.67439 1.00000
  Mg2 Mg 0.15620 0.00000 0.58317 1.00000
  Bi1 Bi 0.56588 0.00000 0.31108 1.00000
  O1 O 0.74768 0.00000 0.87652 1.00000
  O2 O 0.65154 0.00000 0.56873 1.00000
  O3 O 0.52622 0.50000 0.19052 1.00000
  O4 O 0.18748 0.50000 0.67628 1.00000
  O5 O 0.08576 0.00000 0.37119 1.00000
  O6 O 0.89249 0.00000 0.99813 1.00000
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