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Cs5NaI6

Alexandria ALEX

Alex-ID: agm006127367 · Space group: C2/m (#12)

Basic Information

Formula
Cs5NaI6
Alex-ID
agm006127367
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
669.70
ų
Cell a
9.3578
Å
Cell b
9.3577
Å
Cell c
9.3719
Å
α angle
60.05
°
β angle
80.34
°
γ angle
70.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5NaI6
Cs
5.00 · 41.7%
Na
1.00 · 8.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-1.4741
eV/atom
Corrected total energy
-32.5908
eV
Raw total energy
-32.5908
eV

Electronic Structure

Indirect band gap
3.6806
eV
Direct band gap
3.6806
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

NaI CsI

Computed at

2023-09-01 20:05:28.528338

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: agm006127367).

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 agm006127367
data_agm006127367
_cell_length_a     9.35782
_cell_length_b     9.35769
_cell_length_c     9.37191
_cell_angle_alpha  60.05021
_cell_angle_beta   80.33874
_cell_angle_gamma  70.35711
_cell_volume       669.70423
_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 0.17217 0.65566 1.00000
  Cs2 Cs 1.00000 0.33417 0.33165 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Cs4 Cs 0.00000 0.66583 0.66835 1.00000
  Cs5 Cs 0.50000 0.82783 0.34434 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  I1 I 0.76712 0.07713 0.30588 1.00000
  I2 I 0.23288 0.61699 0.30588 1.00000
  I3 I 0.23294 0.22318 1.00000 1.00000
  I4 I 0.76706 0.77682 0.00000 1.00000
  I5 I 0.76712 0.38301 0.69412 1.00000
  I6 I 0.23288 0.92287 0.69412 1.00000
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