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CrBi2Se2Cl3O7

Alexandria ALEX

Alex-ID: agm010734199 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CrBi2Se2Cl3O7
Alex-ID
agm010734199
Elements
5
Sites
30
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
528.84
ų
Cell a
7.2053
Å
Cell b
8.6641
Å
Cell c
8.8098
Å
α angle
74.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrBi2Se2Cl3O7
Cr
2.00 · 6.7%
Bi
4.00 · 13.3%
Se
4.00 · 13.3%
Cl
6.00 · 20.0%
O
14.00 · 46.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5940
eV/atom
Corrected total energy
-173.4906
eV
Raw total energy
-159.6326
eV

Electronic Structure

Indirect band gap
2.4517
eV
Direct band gap
2.5153
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9120
μB

Additional Information

Prototype ID

AB2C2D3E7_1_spg11

Decomposition

CrBi2Se2Cl3O7

Computed at

2024-11-02 17:48:32.318772

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: agm010734199).

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 agm010734199
data_agm010734199
_cell_length_a     7.20533
_cell_length_b     8.66405
_cell_length_c     8.80980
_cell_angle_alpha  74.06495
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       528.83916
_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 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.75000 0.80470 0.75297 1.00000
  Bi2 Bi 0.25000 0.19530 0.24703 1.00000
  Bi3 Bi 0.75000 0.72228 0.22826 1.00000
  Bi4 Bi 0.25000 0.27772 0.77174 1.00000
  Se1 Se 0.75000 0.26810 0.31372 1.00000
  Se2 Se 0.25000 0.73190 0.68628 1.00000
  Se3 Se 0.75000 0.39808 0.71465 1.00000
  Se4 Se 0.25000 0.60192 0.28535 1.00000
  Cl1 Cl 0.75000 0.97535 0.97904 1.00000
  Cl2 Cl 0.25000 0.02465 0.02096 1.00000
  Cl3 Cl 0.98937 0.88196 0.37765 1.00000
  Cl4 Cl 0.48937 0.11804 0.62235 1.00000
  Cl5 Cl 0.01063 0.11804 0.62235 1.00000
  Cl6 Cl 0.51063 0.88196 0.37765 1.00000
  O1 O 0.06119 0.70130 0.82246 1.00000
  O2 O 0.56119 0.29870 0.17754 1.00000
  O3 O 0.93881 0.29870 0.17754 1.00000
  O4 O 0.43881 0.70130 0.82246 1.00000
  O5 O 0.06047 0.62812 0.15410 1.00000
  O6 O 0.56047 0.37188 0.84590 1.00000
  O7 O 0.93953 0.37188 0.84590 1.00000
  O8 O 0.43953 0.62812 0.15410 1.00000
  O9 O 0.75000 0.60669 0.98442 1.00000
  O10 O 0.25000 0.39331 0.01558 1.00000
  O11 O 0.75000 0.60159 0.63142 1.00000
  O12 O 0.25000 0.39841 0.36858 1.00000
  O13 O 0.75000 0.44003 0.36889 1.00000
  O14 O 0.25000 0.55997 0.63111 1.00000
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