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Cs3CrH8(Br3O2)2

Alexandria ALEX

Alex-ID: agm006309537 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Cs3CrH8(Br3O2)2
Alex-ID
agm006309537
Elements
5
Sites
22
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
531.51
ų
Cell a
10.9271
Å
Cell b
10.9271
Å
Cell c
10.9271
Å
α angle
145.88
°
β angle
132.87
°
γ angle
59.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3CrH8(Br3O2)2
Cs
3.00 · 13.6%
Cr
1.00 · 4.5%
H
8.00 · 36.4%
Br
6.00 · 27.3%
O
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.3967
eV/atom
Corrected total energy
-98.7075
eV
Raw total energy
-93.8853
eV

Electronic Structure

Indirect band gap
1.8219
eV
Direct band gap
1.8219
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9003
μB

Additional Information

Prototype ID

AB3C4D6E8_0_spg71

Decomposition

Cs2CrH2Br5O CsBr H2O

Computed at

2024-02-22 01:32:21

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: agm006309537).

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 agm006309537
data_agm006309537
_cell_length_a     10.92707
_cell_length_b     10.92707
_cell_length_c     10.92707
_cell_angle_alpha  145.88137
_cell_angle_beta   132.87156
_cell_angle_gamma  59.45365
_cell_volume       531.50941
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  Cs2 Cs 0.30859 0.30859 0.00000 1.00000
  Cs3 Cs 0.69141 0.69141 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  H1 H 0.18859 0.88836 0.88416 1.00000
  H2 H 0.81141 0.69557 0.69977 1.00000
  H3 H 0.99580 0.11164 0.30023 1.00000
  H4 H 0.00420 0.30443 0.11584 1.00000
  H5 H 0.00420 0.88836 0.69977 1.00000
  H6 H 0.99580 0.69557 0.88416 1.00000
  H7 H 0.81141 0.11164 0.11584 1.00000
  H8 H 0.18859 0.30443 0.30023 1.00000
  Br1 Br 0.10118 0.84534 0.25584 1.00000
  Br2 Br 0.89882 0.15466 0.74416 1.00000
  Br3 Br 0.41050 0.15466 0.25584 1.00000
  Br4 Br 0.58950 0.84534 0.74416 1.00000
  Br5 Br 0.28743 0.50000 0.78743 1.00000
  Br6 Br 0.71257 0.50000 0.21257 1.00000
  O1 O 0.07677 0.79754 0.72077 1.00000
  O2 O 0.92323 0.64401 0.72077 1.00000
  O3 O 0.92323 0.20246 0.27923 1.00000
  O4 O 0.07677 0.35599 0.27923 1.00000
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