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CsNaFeBr4

Alexandria ALEX

Alex-ID: agm005051663 · Space group: P2_1/m (#11)

Basic Information

Formula
CsNaFeBr4
Alex-ID
agm005051663
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
505.55
ų
Cell a
7.0085
Å
Cell b
7.7419
Å
Cell c
9.8122
Å
α angle
90.00
°
β angle
108.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaFeBr4
Cs
2.00 · 14.3%
Na
2.00 · 14.3%
Fe
2.00 · 14.3%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-1.1374
eV/atom
Corrected total energy
-50.5823
eV
Raw total energy
-50.5823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.5755
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

Cs3(FeBr4)2 CsFeBr4 NaBr Fe

Computed at

2022-07-15 15:41:42.257136

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: agm005051663).

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 agm005051663
data_agm005051663
_cell_length_a     7.00854
_cell_length_b     7.74189
_cell_length_c     9.81223
_cell_angle_alpha  90.00000
_cell_angle_beta   108.27614
_cell_angle_gamma  90.00000
_cell_volume       505.54820
_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 0.74373 0.75000 0.93129 1.00000
  Cs2 Cs 0.25627 0.25000 0.06871 1.00000
  Na1 Na 0.81430 0.75000 0.46867 1.00000
  Na2 Na 0.18570 0.25000 0.53133 1.00000
  Fe1 Fe 0.21205 0.75000 0.31746 1.00000
  Fe2 Fe 0.78795 0.25000 0.68254 1.00000
  Br1 Br 0.02126 0.49518 0.71225 1.00000
  Br2 Br 0.97874 0.99518 0.28775 1.00000
  Br3 Br 0.97874 0.50482 0.28775 1.00000
  Br4 Br 0.02126 0.00482 0.71225 1.00000
  Br5 Br 0.35596 0.75000 0.12189 1.00000
  Br6 Br 0.64404 0.25000 0.87811 1.00000
  Br7 Br 0.45433 0.75000 0.55443 1.00000
  Br8 Br 0.54567 0.25000 0.44557 1.00000
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