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LaCr2BiO6

Alexandria ALEX

Alex-ID: agm062000476 · Space group: Pmc2_1 (#26)

Basic Information

Formula
LaCr2BiO6
Alex-ID
agm062000476
Elements
4
Sites
20
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
245.18
ų
Cell a
5.5209
Å
Cell b
5.6465
Å
Cell c
7.8650
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCr2BiO6
La
2.00 · 10.0%
Cr
4.00 · 20.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-2.5788
eV/atom
Corrected total energy
-167.1855
eV
Raw total energy
-150.7061
eV

Electronic Structure

Indirect band gap
1.9461
eV
Direct band gap
1.9750
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC2D6_2129_spg26

Decomposition

LaCrO3 Cr2O3 Bi2O3

Computed at

2024-12-09 01:29:35.652863

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: agm062000476).

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 agm062000476
data_agm062000476
_cell_length_a     5.52091
_cell_length_b     5.64647
_cell_length_c     7.86503
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.18167
_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
  La1 La 0.24099 0.45651 0.50000 1.00000
  La2 La 0.75901 0.95651 0.50000 1.00000
  Cr1 Cr 0.24711 0.99998 0.75183 1.00000
  Cr2 Cr 0.75289 0.49998 0.24817 1.00000
  Cr3 Cr 0.24711 0.99998 0.24817 1.00000
  Cr4 Cr 0.75289 0.49998 0.75183 1.00000
  Bi1 Bi 0.26186 0.55091 0.00000 1.00000
  Bi2 Bi 0.73814 0.05091 0.00000 1.00000
  O1 O 0.54541 0.79339 0.79624 1.00000
  O2 O 0.45459 0.29339 0.20376 1.00000
  O3 O 0.95632 0.20747 0.29485 1.00000
  O4 O 0.04368 0.70747 0.70515 1.00000
  O5 O 0.95632 0.20747 0.70515 1.00000
  O6 O 0.04368 0.70747 0.29485 1.00000
  O7 O 0.54541 0.79339 0.20376 1.00000
  O8 O 0.45459 0.29339 0.79624 1.00000
  O9 O 0.15588 0.96983 0.00000 1.00000
  O10 O 0.84412 0.46983 0.00000 1.00000
  O11 O 0.33091 0.01997 0.50000 1.00000
  O12 O 0.66909 0.51997 0.50000 1.00000
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