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CrSn(BiO3)2

Alexandria ALEX

Alex-ID: agm004949166 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CrSn(BiO3)2
Alex-ID
agm004949166
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
144.02
ų
Cell a
6.0001
Å
Cell b
5.8749
Å
Cell c
5.7984
Å
α angle
61.62
°
β angle
62.02
°
γ angle
56.61
°

Composition

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

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-1.8134
eV/atom
Corrected total energy
-69.2716
eV
Raw total energy
-63.0449
eV

Electronic Structure

Indirect band gap
1.3143
eV
Direct band gap
1.5137
eV
DOS at Fermi level
-0.0001
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Sn2Bi2O7 Bi2O3 Cr2O3 Bi

Computed at

2022-07-29 16:39:12.790096

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: agm004949166).

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 agm004949166
data_agm004949166
_cell_length_a     6.00006
_cell_length_b     5.87487
_cell_length_c     5.79837
_cell_angle_alpha  61.61959
_cell_angle_beta   62.01641
_cell_angle_gamma  56.61032
_cell_volume       144.02157
_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 0.80821 0.80760 0.56471 1.00000
  Sn1 Sn 0.31616 0.30883 0.05831 1.00000
  Bi1 Bi 0.51601 0.52648 0.41875 1.00000
  Bi2 Bi 0.02727 0.02150 0.91707 1.00000
  O1 O 0.58842 0.15840 0.27634 1.00000
  O2 O 0.17307 0.99822 0.24513 1.00000
  O3 O 0.98585 0.61865 0.24732 1.00000
  O4 O 0.44954 0.64755 0.78247 1.00000
  O5 O 0.66729 0.09705 0.76773 1.00000
  O6 O 0.12979 0.47733 0.73737 1.00000
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