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CsNaI

Alexandria ALEX

Alex-ID: agm002109094 · Space group: Cm (#8)

Basic Information

Formula
CsNaI
Alex-ID
agm002109094
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
422.50
ų
Cell a
5.3010
Å
Cell b
8.8126
Å
Cell c
9.5017
Å
α angle
93.99
°
β angle
90.00
°
γ angle
107.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaI
Cs
2.00 · 33.3%
Na
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
-0.8646
eV/atom
Corrected total energy
-12.6387
eV
Raw total energy
-12.6387
eV

Electronic Structure

Indirect band gap
0.1883
eV
Direct band gap
0.1906
eV
DOS at Fermi level
1.1025
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC_6109_spg8

Decomposition

Na CsI

Computed at

2021-11-14 05:15:27

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: agm002109094).

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 agm002109094
data_agm002109094
_cell_length_a     5.30098
_cell_length_b     8.81257
_cell_length_c     9.50172
_cell_angle_alpha  93.99304
_cell_angle_beta   89.99733
_cell_angle_gamma  107.37381
_cell_volume       422.49537
_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 0.20073 0.98684 0.43016 1.00000
  Cs2 Cs 0.05084 0.68363 0.89930 1.00000
  Na1 Na 0.77054 0.12771 0.02264 1.00000
  Na2 Na 0.40441 0.39358 0.15475 1.00000
  I1 I 0.67063 0.92575 0.71524 1.00000
  I2 I 0.60149 0.78633 0.18352 1.00000
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