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MnCoBiO4

Alexandria ALEX

Alex-ID: agm005059699 · Space group: Cmcm (#63)

Basic Information

Formula
MnCoBiO4
Alex-ID
agm005059699
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
183.80
ų
Cell a
5.5457
Å
Cell b
5.5457
Å
Cell c
6.7522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCoBiO4
Mn
2.00 · 14.3%
Co
2.00 · 14.3%
Bi
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
-1.5270
eV/atom
Corrected total energy
-101.3923
eV
Raw total energy
-88.6643
eV

Electronic Structure

Indirect band gap
0.0282
eV
Direct band gap
0.0808
eV
DOS at Fermi level
4.0413
Total magnetisation
14.0383
μB

Additional Information

Prototype ID

ABCD4_605_spg63

Decomposition

Mn3O4 CoO Co3O4 Bi2O3

Computed at

2022-07-16 03:38:58.234739

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: agm005059699).

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 agm005059699
data_agm005059699
_cell_length_a     5.54565
_cell_length_b     5.54565
_cell_length_c     6.75216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.73667
_cell_volume       183.79697
_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
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.16268 0.83732 0.25000 1.00000
  Co2 Co 0.83732 0.16268 0.75000 1.00000
  Bi1 Bi 0.82951 0.17049 0.25000 1.00000
  Bi2 Bi 0.17049 0.82951 0.75000 1.00000
  O1 O 0.23333 0.27067 0.75000 1.00000
  O2 O 0.72933 0.76667 0.75000 1.00000
  O3 O 0.70110 0.29890 0.96466 1.00000
  O4 O 0.70110 0.29890 0.53534 1.00000
  O5 O 0.29890 0.70110 0.03534 1.00000
  O6 O 0.29890 0.70110 0.46466 1.00000
  O7 O 0.76667 0.72933 0.25000 1.00000
  O8 O 0.27067 0.23333 0.25000 1.00000
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