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CsBa2I5

Alexandria ALEX

Alex-ID: agm005877411 · Space group: Immm (#71)

Basic Information

Formula
CsBa2I5
Alex-ID
agm005877411
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
416.58
ų
Cell a
5.2714
Å
Cell b
8.6902
Å
Cell c
10.4174
Å
α angle
114.65
°
β angle
104.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa2I5
Cs
1.00 · 12.5%
Ba
2.00 · 25.0%
I
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-1.7170
eV/atom
Corrected total energy
-26.1885
eV
Raw total energy
-26.1885
eV

Electronic Structure

Indirect band gap
3.3568
eV
Direct band gap
3.3568
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

AB2C5_55_spg71

Decomposition

CsBa2I5

Computed at

2023-08-25 13:31:20

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: agm005877411).

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 agm005877411
data_agm005877411
_cell_length_a     5.27137
_cell_length_b     8.69018
_cell_length_c     10.41744
_cell_angle_alpha  114.65149
_cell_angle_beta   104.65552
_cell_angle_gamma  90.00001
_cell_volume       416.57658
_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
  Ba1 Ba 0.18700 0.68700 0.37400 1.00000
  Ba2 Ba 0.81300 0.31300 0.62600 1.00000
  I1 I 0.00000 0.50000 0.00000 1.00000
  I2 I 0.65307 0.38919 0.30614 1.00000
  I3 I 0.34693 0.61081 0.69386 1.00000
  I4 I 0.65307 0.91695 0.30614 1.00000
  I5 I 0.34693 0.08305 0.69386 1.00000
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