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CsNaICl

Alexandria ALEX

Alex-ID: agm005209834 · Space group: P4/nmm (#129)

Basic Information

Formula
CsNaICl
Alex-ID
agm005209834
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
354.71
ų
Cell a
5.8452
Å
Cell b
5.8452
Å
Cell c
10.3819
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaICl
Cs
2.00 · 25.0%
Na
2.00 · 25.0%
I
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
-1.7068
eV/atom
Corrected total energy
-23.6129
eV
Raw total energy
-23.6129
eV

Electronic Structure

Indirect band gap
3.2742
eV
Direct band gap
3.5163
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1438_spg59

Decomposition

CsI NaCl

Computed at

2022-07-10 14:36:02.621556

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: agm005209834).

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 agm005209834
data_agm005209834
_cell_length_a     5.84520
_cell_length_b     5.84520
_cell_length_c     10.38195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.71294
_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 0.50000 0.81875 1.00000
  Cs2 Cs 0.50000 0.00000 0.18125 1.00000
  Na1 Na 0.00000 0.50000 0.39042 1.00000
  Na2 Na 0.50000 0.00000 0.60958 1.00000
  I1 I 0.00000 0.00000 0.50000 1.00000
  I2 I 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.00000 0.86067 1.00000
  Cl2 Cl 0.00000 0.50000 0.13933 1.00000
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