Navigation

HEAS Data Platform · Materials Science Database

MnCu2(BiO3)2

Alexandria ALEX

Alex-ID: agm004570824 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
MnCu2(BiO3)2
Alex-ID
agm004570824
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.96
ų
Cell a
5.9331
Å
Cell b
5.9331
Å
Cell c
6.1024
Å
α angle
60.91
°
β angle
60.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu2(BiO3)2
Mn
1.00 · 9.1%
Cu
2.00 · 18.2%
Bi
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2134
eV/atom
Formation energy
-1.2560
eV/atom
Corrected total energy
-68.8164
eV
Raw total energy
-62.9218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
3.2473
Total magnetisation
2.9768
μB

Additional Information

Prototype ID

AB2C2D6_240_spg166

Decomposition

Cu(BiO2)2 MnCuO2

Computed at

2022-06-24 16:11:04.724600

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: agm004570824).

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 agm004570824
data_agm004570824
_cell_length_a     5.93306
_cell_length_b     5.93306
_cell_length_c     6.10243
_cell_angle_alpha  60.91396
_cell_angle_beta   60.91396
_cell_angle_gamma  60.00000
_cell_volume       153.96030
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.41653 0.41653 0.75042 1.00000
  Cu2 Cu 0.58347 0.58347 0.24958 1.00000
  Bi1 Bi 0.80349 0.80349 0.58954 1.00000
  Bi2 Bi 0.19651 0.19651 0.41046 1.00000
  O1 O 0.76421 0.76421 0.26632 1.00000
  O2 O 0.20527 0.76421 0.26632 1.00000
  O3 O 0.76421 0.20527 0.26632 1.00000
  O4 O 0.23579 0.79473 0.73368 1.00000
  O5 O 0.79473 0.23579 0.73368 1.00000
  O6 O 0.23579 0.23579 0.73368 1.00000
Get direct link