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CsNaI

Alexandria ALEX

Alex-ID: agm002109093 · Space group: Ima2 (#46)

Basic Information

Formula
CsNaI
Alex-ID
agm002109093
Elements
3
Sites
12
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
696.43
ų
Cell a
5.5598
Å
Cell b
13.8532
Å
Cell c
9.0420
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaI
Cs
4.00 · 33.3%
Na
4.00 · 33.3%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-0.8821
eV/atom
Corrected total energy
-25.4882
eV
Raw total energy
-25.4881
eV

Electronic Structure

Indirect band gap
0.2447
eV
Direct band gap
0.2499
eV
DOS at Fermi level
0.8364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5091_spg24

Decomposition

Na CsI

Computed at

2021-11-14 05:41:53

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: agm002109093).

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 agm002109093
data_agm002109093
_cell_length_a     5.55983
_cell_length_b     13.85324
_cell_length_c     9.04202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       696.43118
_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 0.25000 0.83454 0.97027 1.00000
  Cs2 Cs 0.75000 0.16546 0.97027 1.00000
  Cs3 Cs 0.75000 0.33454 0.47027 1.00000
  Cs4 Cs 0.25000 0.66546 0.47027 1.00000
  Na1 Na 0.25000 0.08346 0.35069 1.00000
  Na2 Na 0.75000 0.91654 0.35069 1.00000
  Na3 Na 0.75000 0.58346 0.85069 1.00000
  Na4 Na 0.25000 0.41654 0.85069 1.00000
  I1 I 0.25000 0.19328 0.67795 1.00000
  I2 I 0.75000 0.80672 0.67795 1.00000
  I3 I 0.75000 0.69328 0.17795 1.00000
  I4 I 0.25000 0.30672 0.17795 1.00000
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