Navigation

HEAS Data Platform · Materials Science Database

Cs2CuBr4

Alexandria ALEX

Alex-ID: agm017802240 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2CuBr4
Alex-ID
agm017802240
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
315.48
ų
Cell a
7.4870
Å
Cell b
7.4870
Å
Cell c
7.4870
Å
α angle
114.85
°
β angle
114.85
°
γ angle
99.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CuBr4
Cs
2.00 · 28.6%
Cu
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.1595
eV/atom
Corrected total energy
-20.6809
eV
Raw total energy
-20.6809
eV

Electronic Structure

Indirect band gap
0.2484
eV
Direct band gap
0.5967
eV
DOS at Fermi level
0.5848
Total magnetisation
1.0316
μB

Additional Information

Prototype ID

AB2C4_34_spg121

Decomposition

CsCuBr3 CsBr

Computed at

2025-04-18 00:59:07

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: agm017802240).

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 agm017802240
data_agm017802240
_cell_length_a     7.48703
_cell_length_b     7.48703
_cell_length_c     7.48703
_cell_angle_alpha  114.84550
_cell_angle_beta   114.84550
_cell_angle_gamma  99.18682
_cell_volume       315.48002
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.21505 0.78495 0.00000 1.00000
  Br2 Br 0.78495 0.21505 0.00000 1.00000
  Br3 Br 0.21505 0.21505 0.43010 1.00000
  Br4 Br 0.78495 0.78495 0.56990 1.00000
Get direct link