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CsNaCa2I6

Alexandria ALEX

Alex-ID: agm077612779 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
CsNaCa2I6
Alex-ID
agm077612779
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
512.94
ų
Cell a
10.4648
Å
Cell b
10.4648
Å
Cell c
10.4648
Å
α angle
44.55
°
β angle
44.55
°
γ angle
44.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaCa2I6
Cs
1.00 · 10.0%
Na
1.00 · 10.0%
Ca
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5473
eV/atom
Corrected total energy
-30.9536
eV
Raw total energy
-30.9536
eV

Electronic Structure

Indirect band gap
4.0273
eV
Direct band gap
4.0273
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_789_spg1

Decomposition

CsNaCa2I6

Computed at

2025-03-12 01:32:23

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: agm077612779).

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 agm077612779
data_agm077612779
_cell_length_a     10.46484
_cell_length_b     10.46484
_cell_length_c     10.46484
_cell_angle_alpha  44.55382
_cell_angle_beta   44.55382
_cell_angle_gamma  44.55382
_cell_volume       512.94260
_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 0.67762 0.67762 0.67762 1.00000
  Na1 Na 0.50946 0.50946 0.50946 1.00000
  Ca1 Ca 0.17963 0.17963 0.17963 1.00000
  Ca2 Ca 0.84867 0.84867 0.84867 1.00000
  I1 I 0.57376 0.91796 0.23768 1.00000
  I2 I 0.91796 0.23768 0.57376 1.00000
  I3 I 0.23768 0.57376 0.91796 1.00000
  I4 I 0.79565 0.45237 0.10138 1.00000
  I5 I 0.45237 0.10138 0.79565 1.00000
  I6 I 0.10138 0.79565 0.45237 1.00000
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