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Mg(BiO2)4

Alexandria ALEX

Alex-ID: agm005222676 · Space group: Cm (#8)

Basic Information

Formula
Mg(BiO2)4
Alex-ID
agm005222676
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
216.96
ų
Cell a
6.9692
Å
Cell b
6.9692
Å
Cell c
10.5149
Å
α angle
63.64
°
β angle
63.64
°
γ angle
28.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(BiO2)4
Mg
1.00 · 7.7%
Bi
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-1.6769
eV/atom
Corrected total energy
-78.5832
eV
Raw total energy
-72.9649
eV

Electronic Structure

Indirect band gap
0.4813
eV
Direct band gap
0.4813
eV
DOS at Fermi level
0.0205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_74_spg8

Decomposition

Bi4O7 MgO

Computed at

2023-05-06 14:17:53.307578

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: agm005222676).

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 agm005222676
data_agm005222676
_cell_length_a     6.96922
_cell_length_b     6.96922
_cell_length_c     10.51489
_cell_angle_alpha  63.63572
_cell_angle_beta   63.63572
_cell_angle_gamma  28.55136
_cell_volume       216.95689
_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 0.30148 0.30148 0.20438 1.00000
  Bi1 Bi 0.62628 0.62628 0.12429 1.00000
  Bi2 Bi 0.11831 0.11831 0.54056 1.00000
  Bi3 Bi 0.87732 0.87732 0.43883 1.00000
  Bi4 Bi 0.37206 0.37206 0.82501 1.00000
  O1 O 0.88324 0.88324 0.69057 1.00000
  O2 O 0.44890 0.44890 0.23103 1.00000
  O3 O 0.55982 0.55982 0.69385 1.00000
  O4 O 0.12473 0.12473 0.26096 1.00000
  O5 O 0.15412 0.15412 0.97973 1.00000
  O6 O 0.75648 0.75648 0.35647 1.00000
  O7 O 0.80197 0.80197 0.06690 1.00000
  O8 O 0.27028 0.27028 0.56354 1.00000
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