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Cs4SeI2

Alexandria ALEX

Alex-ID: agm012129965 · Space group: Pbam (#55)

Basic Information

Formula
Cs4SeI2
Alex-ID
agm012129965
Elements
3
Sites
14
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
836.79
ų
Cell a
5.6059
Å
Cell b
9.6107
Å
Cell c
15.5315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4SeI2
Cs
8.00 · 57.1%
Se
2.00 · 14.3%
I
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.3327
eV/atom
Corrected total energy
-38.6905
eV
Raw total energy
-38.6905
eV

Electronic Structure

Indirect band gap
1.7751
eV
Direct band gap
1.8875
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2976
μB

Additional Information

Prototype ID

AB2C4_2833_spg55

Decomposition

Cs2Se CsI

Computed at

2025-01-19 07:22:06

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: agm012129965).

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 agm012129965
data_agm012129965
_cell_length_a     5.60593
_cell_length_b     9.61074
_cell_length_c     15.53146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       836.79149
_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 0.14451 0.29712 1.00000
  Cs2 Cs 0.00000 0.85549 0.70288 1.00000
  Cs3 Cs 0.00000 0.64451 0.20288 1.00000
  Cs4 Cs 0.00000 0.35549 0.79712 1.00000
  Cs5 Cs 0.50000 0.28256 0.04653 1.00000
  Cs6 Cs 0.50000 0.71744 0.95347 1.00000
  Cs7 Cs 0.50000 0.21744 0.54653 1.00000
  Cs8 Cs 0.50000 0.78256 0.45347 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  I1 I 0.50000 0.42692 0.31720 1.00000
  I2 I 0.50000 0.57308 0.68280 1.00000
  I3 I 0.50000 0.92692 0.18280 1.00000
  I4 I 0.50000 0.07308 0.81720 1.00000
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