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ZnCr(BiO3)2

Alexandria ALEX

Alex-ID: agm002174673 · Space group: Cm (#8)

Basic Information

Formula
ZnCr(BiO3)2
Alex-ID
agm002174673
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
135.20
ų
Cell a
5.4355
Å
Cell b
5.4355
Å
Cell c
5.9449
Å
α angle
117.25
°
β angle
117.25
°
γ angle
88.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr(BiO3)2
Cr
1.00 · 10.0%
Zn
1.00 · 10.0%
Bi
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-1.7459
eV/atom
Corrected total energy
-65.8715
eV
Raw total energy
-59.6447
eV

Electronic Structure

Indirect band gap
0.8369
eV
Direct band gap
1.0041
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_39_spg8

Decomposition

Cr(Bi7O12)2 ZnO Cr2(Bi2O5)3 ZnCr2O4

Computed at

2018-06-09 00:36:33

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: agm002174673).

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 agm002174673
data_agm002174673
_cell_length_a     5.43551
_cell_length_b     5.43549
_cell_length_c     5.94486
_cell_angle_alpha  117.25492
_cell_angle_beta   117.25247
_cell_angle_gamma  88.24572
_cell_volume       135.19644
_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
  Cr1 Cr 0.82679 0.82676 0.62980 1.00000
  Zn1 Zn 0.26624 0.26623 0.54285 1.00000
  Bi1 Bi 0.98908 0.52579 0.00733 1.00000
  Bi2 Bi 0.52577 0.98910 0.00731 1.00000
  O1 O 0.01616 0.01615 0.12751 1.00000
  O2 O 0.65376 0.65369 0.24311 1.00000
  O3 O 0.58865 0.58863 0.68428 1.00000
  O4 O 0.61803 0.10845 0.72405 1.00000
  O5 O 0.11808 0.11805 0.73152 1.00000
  O6 O 0.10847 0.61801 0.72406 1.00000
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