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Na2CdBiI6

Alexandria ALEX

Alex-ID: agm004958331 · Space group: R3 (#146)

Basic Information

Formula
Na2CdBiI6
Alex-ID
agm004958331
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
409.58
ų
Cell a
8.0001
Å
Cell b
8.0203
Å
Cell c
8.7101
Å
α angle
62.67
°
β angle
62.52
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CdBiI6
Na
2.00 · 20.0%
Cd
1.00 · 10.0%
Bi
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-0.7012
eV/atom
Corrected total energy
-23.7557
eV
Raw total energy
-23.7557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

CdI2 NaI Bi BiI3

Computed at

2022-07-27 04:04:18.621111

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: agm004958331).

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 agm004958331
data_agm004958331
_cell_length_a     8.00008
_cell_length_b     8.02027
_cell_length_c     8.71005
_cell_angle_alpha  62.66757
_cell_angle_beta   62.51568
_cell_angle_gamma  59.88783
_cell_volume       409.57864
_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
  Na1 Na 0.51523 0.51626 0.45196 1.00000
  Na2 Na 0.01269 0.01119 0.96528 1.00000
  Cd1 Cd 0.82256 0.82252 0.53253 1.00000
  Bi1 Bi 0.32630 0.32591 0.02110 1.00000
  I1 I 0.58819 0.20909 0.25921 1.00000
  I2 I 0.20421 0.94410 0.26187 1.00000
  I3 I 0.94122 0.59061 0.25729 1.00000
  I4 I 0.43894 0.71255 0.75527 1.00000
  I5 I 0.71610 0.09546 0.75545 1.00000
  I6 I 0.09615 0.43390 0.75522 1.00000
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