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Cs2RhBrClF4

Alexandria ALEX

Alex-ID: agm010872014 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Cs2RhBrClF4
Alex-ID
agm010872014
Elements
5
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
228.66
ų
Cell a
6.7304
Å
Cell b
6.7304
Å
Cell c
6.7304
Å
α angle
115.11
°
β angle
115.11
°
γ angle
98.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RhBrClF4
Cs
2.00 · 22.2%
Rh
1.00 · 11.1%
Br
1.00 · 11.1%
Cl
1.00 · 11.1%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-2.1057
eV/atom
Corrected total energy
-36.6245
eV
Raw total energy
-36.6245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5800
Total magnetisation
1.0528
μB

Additional Information

Prototype ID

ABCD2E4_59_spg107

Decomposition

Cs3Rh2Cl9 CsBr3 Cs3Rh2Br9 Cs2RhF6

Computed at

2024-04-21 20:41:04.813868

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: agm010872014).

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 agm010872014
data_agm010872014
_cell_length_a     6.73042
_cell_length_b     6.73042
_cell_length_c     6.73042
_cell_angle_alpha  115.10728
_cell_angle_beta   115.10728
_cell_angle_gamma  98.70639
_cell_volume       228.65731
_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 0.26656 0.76656 0.50000 1.00000
  Cs2 Cs 0.76656 0.26656 0.50000 1.00000
  Rh1 Rh 0.99845 0.99845 0.00000 1.00000
  Br1 Br 0.71460 0.71460 0.00000 1.00000
  Cl1 Cl 0.26665 0.26665 0.00000 1.00000
  F1 F 0.80670 0.19070 0.00000 1.00000
  F2 F 0.19070 0.80670 0.00000 1.00000
  F3 F 0.80670 0.80670 0.61600 1.00000
  F4 F 0.19070 0.19070 0.38400 1.00000
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