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CsSeBr3

Alexandria ALEX

Alex-ID: agm003145019 · Space group: I-4m2 (#119)

Basic Information

Formula
CsSeBr3
Alex-ID
agm003145019
Elements
3
Sites
10
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
557.65
ų
Cell a
5.5567
Å
Cell b
5.5567
Å
Cell c
18.4826
Å
α angle
81.35
°
β angle
81.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSeBr3
Cs
2.00 · 20.0%
Se
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2533
eV/atom
Formation energy
-0.6004
eV/atom
Corrected total energy
-24.7351
eV
Raw total energy
-24.7351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3906_spg119

Decomposition

Cs2SeBr6 Se

Computed at

2016-05-14 15:31:16

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: agm003145019).

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 agm003145019
data_agm003145019
_cell_length_a     5.55673
_cell_length_b     5.55673
_cell_length_c     18.48264
_cell_angle_alpha  81.35436
_cell_angle_beta   81.35436
_cell_angle_gamma  90.00000
_cell_volume       557.64725
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.71858 0.21858 0.56284 1.00000
  Se2 Se 0.78142 0.28142 0.43716 1.00000
  Br1 Br 0.16348 0.91152 0.17696 1.00000
  Br2 Br 0.08848 0.83652 0.82304 1.00000
  Br3 Br 0.08848 0.34045 0.82304 1.00000
  Br4 Br 0.65955 0.91152 0.17696 1.00000
  Br5 Br 0.19722 0.19722 0.60557 1.00000
  Br6 Br 0.80278 0.80278 0.39443 1.00000
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