Navigation

HEAS Data Platform · Materials Science Database

CsNa2SeBr

Alexandria ALEX

Alex-ID: agm005015210 · Space group: I4mm (#107)

Basic Information

Formula
CsNa2SeBr
Alex-ID
agm005015210
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
178.64
ų
Cell a
4.8052
Å
Cell b
4.8052
Å
Cell c
8.4498
Å
α angle
106.52
°
β angle
106.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa2SeBr
Cs
1.00 · 20.0%
Na
2.00 · 40.0%
Se
1.00 · 20.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-1.2685
eV/atom
Corrected total energy
-15.0007
eV
Raw total energy
-15.0007
eV

Electronic Structure

Indirect band gap
2.0163
eV
Direct band gap
2.0403
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Na2Se CsBr

Computed at

2022-07-04 15:01:41.855622

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: agm005015210).

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 agm005015210
data_agm005015210
_cell_length_a     4.80524
_cell_length_b     4.80524
_cell_length_c     8.44981
_cell_angle_alpha  106.51939
_cell_angle_beta   106.51939
_cell_angle_gamma  90.00000
_cell_volume       178.63933
_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 0.52028 0.52028 0.04057 1.00000
  Na1 Na 0.74110 0.24110 0.48221 1.00000
  Na2 Na 0.24110 0.74110 0.48221 1.00000
  Se1 Se 0.14338 0.14338 0.28675 1.00000
  Br1 Br 0.85414 0.85414 0.70827 1.00000
Get direct link