Navigation

HEAS Data Platform · Materials Science Database

CsErBr4

Alexandria ALEX

Alex-ID: agm005729331 · Space group: C2/c (#15)

Basic Information

Formula
CsErBr4
Alex-ID
agm005729331
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
535.50
ų
Cell a
7.0786
Å
Cell b
9.3280
Å
Cell c
9.8360
Å
α angle
115.08
°
β angle
107.06
°
γ angle
98.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsErBr4
Cs
2.00 · 16.7%
Er
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-1.8632
eV/atom
Corrected total energy
-46.5803
eV
Raw total energy
-46.5803
eV

Electronic Structure

Indirect band gap
4.1022
eV
Direct band gap
4.1310
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_210_spg2

Decomposition

Cs3Er2Br9 ErBr3

Computed at

2023-07-27 07:38:38.397836

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: agm005729331).

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 agm005729331
data_agm005729331
_cell_length_a     7.07855
_cell_length_b     9.32799
_cell_length_c     9.83600
_cell_angle_alpha  115.07511
_cell_angle_beta   107.06471
_cell_angle_gamma  98.04691
_cell_volume       535.50166
_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 0.41246 0.16246 0.82492 1.00000
  Cs2 Cs 0.58754 0.83754 0.17508 1.00000
  Er1 Er 0.17491 0.42491 0.34983 1.00000
  Er2 Er 0.82509 0.57509 0.65017 1.00000
  Br1 Br 0.14020 0.85237 0.87983 1.00000
  Br2 Br 0.73964 0.52746 0.87983 1.00000
  Br3 Br 0.91702 0.62853 0.40204 1.00000
  Br4 Br 0.08298 0.37147 0.59796 1.00000
  Br5 Br 0.51497 0.72649 0.59796 1.00000
  Br6 Br 0.26036 0.47254 0.12017 1.00000
  Br7 Br 0.48503 0.27351 0.40204 1.00000
  Br8 Br 0.85980 0.14763 0.12017 1.00000
Get direct link