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Cs5BaI6

Alexandria ALEX

Alex-ID: agm003678221 · Space group: C2/m (#12)

Basic Information

Formula
Cs5BaI6
Alex-ID
agm003678221
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
705.07
ų
Cell a
9.5562
Å
Cell b
9.5284
Å
Cell c
9.4872
Å
α angle
59.86
°
β angle
80.45
°
γ angle
70.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5BaI6
Cs
5.00 · 41.7%
Ba
1.00 · 8.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-1.4695
eV/atom
Corrected total energy
-33.1391
eV
Raw total energy
-33.1391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

CsBa2I5 Ba CsI

Computed at

2022-04-09 21:52:51.792308

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: agm003678221).

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 agm003678221
data_agm003678221
_cell_length_a     9.55619
_cell_length_b     9.52837
_cell_length_c     9.48716
_cell_angle_alpha  59.85620
_cell_angle_beta   80.44851
_cell_angle_gamma  70.70497
_cell_volume       705.07010
_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 0.50000 0.17247 0.65506 1.00000
  Cs2 Cs 0.00000 0.33399 0.33203 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Cs4 Cs 1.00000 0.66601 0.66797 1.00000
  Cs5 Cs 0.50000 0.82753 0.34494 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  I1 I 0.76940 0.07732 0.30409 1.00000
  I2 I 0.23060 0.61859 0.30409 1.00000
  I3 I 0.23350 0.22440 0.00000 1.00000
  I4 I 0.76650 0.77560 1.00000 1.00000
  I5 I 0.76940 0.38141 0.69591 1.00000
  I6 I 0.23060 0.92268 0.69591 1.00000
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