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Cs5NaI4

Alexandria ALEX

Alex-ID: agm006104232 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs5NaI4
Alex-ID
agm006104232
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
638.78
ų
Cell a
5.6463
Å
Cell b
5.6463
Å
Cell c
20.4303
Å
α angle
97.94
°
β angle
97.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5NaI4
Cs
5.00 · 50.0%
Na
1.00 · 10.0%
I
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-1.1942
eV/atom
Corrected total energy
-23.7441
eV
Raw total energy
-23.7441
eV

Electronic Structure

Indirect band gap
0.6585
eV
Direct band gap
0.7667
eV
DOS at Fermi level
-0.1658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

Cs Na CsI

Computed at

2023-10-19 13:08:58

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: agm006104232).

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 agm006104232
data_agm006104232
_cell_length_a     5.64635
_cell_length_b     5.64635
_cell_length_c     20.43027
_cell_angle_alpha  97.94288
_cell_angle_beta   97.94288
_cell_angle_gamma  89.99999
_cell_volume       638.78348
_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 0.10504 0.10504 0.21008 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Cs3 Cs 0.89496 0.89496 0.78992 1.00000
  Cs4 Cs 0.29959 0.29959 0.59919 1.00000
  Cs5 Cs 0.70041 0.70041 0.40081 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  I1 I 0.39801 0.39801 0.79603 1.00000
  I2 I 0.79829 0.79829 0.59659 1.00000
  I3 I 0.20171 0.20171 0.40341 1.00000
  I4 I 0.60199 0.60199 0.20397 1.00000
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