Navigation

HEAS Data Platform · Materials Science Database

CsNa2InI4

Alexandria ALEX

Alex-ID: agm004782091 · Space group: P2/m (#10)

Basic Information

Formula
CsNa2InI4
Alex-ID
agm004782091
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
341.53
ų
Cell a
4.8779
Å
Cell b
8.7268
Å
Cell c
8.4723
Å
α angle
71.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa2InI4
Cs
1.00 · 12.5%
Na
2.00 · 25.0%
In
1.00 · 12.5%
I
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-1.0953
eV/atom
Corrected total energy
-21.2268
eV
Raw total energy
-21.2268
eV

Electronic Structure

Indirect band gap
2.6470
eV
Direct band gap
2.7696
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

NaI CsI InI

Computed at

2022-07-17 06:15:27.501067

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: agm004782091).

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 agm004782091
data_agm004782091
_cell_length_a     4.87791
_cell_length_b     8.72681
_cell_length_c     8.47233
_cell_angle_alpha  71.25783
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       341.53120
_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 0.50000 1.00000 1.00000
  Na1 Na 0.00000 0.00000 1.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.49999 0.50000 1.00000
  I1 I 0.00000 0.78962 0.72389 1.00000
  I2 I 1.00000 0.21038 0.27611 1.00000
  I3 I 0.50000 0.78027 0.25280 1.00000
  I4 I 0.50000 0.21973 0.74720 1.00000
Get direct link