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CsCrO3F

Alexandria ALEX

Alex-ID: agm005233324 · Space group: Cc (#9)

Basic Information

Formula
CsCrO3F
Alex-ID
agm005233324
Elements
4
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
255.28
ų
Cell a
5.8487
Å
Cell b
5.8487
Å
Cell c
8.4672
Å
α angle
70.44
°
β angle
70.44
°
γ angle
89.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCrO3F
Cs
2.00 · 16.7%
Cr
2.00 · 16.7%
O
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-2.1297
eV/atom
Corrected total energy
-79.1058
eV
Raw total energy
-70.8660
eV

Electronic Structure

Indirect band gap
2.8562
eV
Direct band gap
2.8562
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_41_spg1

Decomposition

CsCr3O8 Cs2Cr2O7 CsO12 Cs2CrF5

Computed at

2023-05-05 07:25:21.177554

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: agm005233324).

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 agm005233324
data_agm005233324
_cell_length_a     5.84872
_cell_length_b     5.84872
_cell_length_c     8.46723
_cell_angle_alpha  70.43580
_cell_angle_beta   70.43580
_cell_angle_gamma  89.72632
_cell_volume       255.27739
_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 0.10389 0.86803 0.75343 1.00000
  Cs2 Cs 0.86803 0.10389 0.25343 1.00000
  Cr1 Cr 0.63949 0.37488 0.74626 1.00000
  Cr2 Cr 0.37488 0.63949 0.24626 1.00000
  O1 O 0.31197 0.81303 0.36706 1.00000
  O2 O 0.81303 0.31197 0.86706 1.00000
  O3 O 0.66566 0.68754 0.12868 1.00000
  O4 O 0.68754 0.66566 0.62868 1.00000
  O5 O 0.69723 0.21459 0.61633 1.00000
  O6 O 0.21459 0.69723 0.11633 1.00000
  F1 F 0.32448 0.29921 0.88824 1.00000
  F2 F 0.29921 0.32448 0.38824 1.00000
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