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CsNb(ICl)3

Alexandria ALEX

Alex-ID: agm080756599 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
CsNb(ICl)3
Alex-ID
agm080756599
Elements
4
Sites
32
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,453.08
ų
Cell a
11.3265
Å
Cell b
11.3265
Å
Cell c
11.3265
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNb(ICl)3
Cs
4.00 · 12.5%
Nb
4.00 · 12.5%
I
12.00 · 37.5%
Cl
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-1.3083
eV/atom
Corrected total energy
-119.2179
eV
Raw total energy
-119.2179
eV

Electronic Structure

Indirect band gap
1.0452
eV
Direct band gap
1.0452
eV
DOS at Fermi level
-0.1308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3_129_spg198

Decomposition

CsNbI6 CsNbCl6

Computed at

2025-02-23 02:20:26

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: agm080756599).

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 agm080756599
data_agm080756599
_cell_length_a     11.32653
_cell_length_b     11.32653
_cell_length_c     11.32653
_cell_angle_alpha  89.99698
_cell_angle_beta   89.99698
_cell_angle_gamma  89.99698
_cell_volume       1453.08438
_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 0.28461 0.28461 0.28461 1.00000
  Cs2 Cs 0.71444 0.21524 0.78442 1.00000
  Cs3 Cs 0.78442 0.71444 0.21524 1.00000
  Cs4 Cs 0.21524 0.78442 0.71444 1.00000
  Nb1 Nb 0.00432 0.00432 0.00432 1.00000
  Nb2 Nb 0.99494 0.49474 0.50476 1.00000
  Nb3 Nb 0.50476 0.99494 0.49474 1.00000
  Nb4 Nb 0.49474 0.50476 0.99494 1.00000
  I1 I 0.01994 0.98503 0.24695 1.00000
  I2 I 0.97896 0.51511 0.74725 1.00000
  I3 I 0.52143 0.01552 0.25236 1.00000
  I4 I 0.47793 0.48517 0.75246 1.00000
  I5 I 0.98503 0.24695 0.01994 1.00000
  I6 I 0.51511 0.74725 0.97896 1.00000
  I7 I 0.01552 0.25236 0.52143 1.00000
  I8 I 0.48517 0.75246 0.47793 1.00000
  I9 I 0.24695 0.01994 0.98503 1.00000
  I10 I 0.74725 0.97896 0.51511 1.00000
  I11 I 0.25236 0.52143 0.01552 1.00000
  I12 I 0.75246 0.47793 0.48517 1.00000
  Cl1 Cl 0.51409 0.20684 0.51112 1.00000
  Cl2 Cl 0.48467 0.29277 0.01040 1.00000
  Cl3 Cl 0.01355 0.79235 0.98901 1.00000
  Cl4 Cl 0.98492 0.70661 0.48845 1.00000
  Cl5 Cl 0.20684 0.51112 0.51409 1.00000
  Cl6 Cl 0.29277 0.01040 0.48467 1.00000
  Cl7 Cl 0.79235 0.98901 0.01355 1.00000
  Cl8 Cl 0.70661 0.48845 0.98492 1.00000
  Cl9 Cl 0.51112 0.51409 0.20684 1.00000
  Cl10 Cl 0.01040 0.48467 0.29277 1.00000
  Cl11 Cl 0.98901 0.01355 0.79235 1.00000
  Cl12 Cl 0.48845 0.98492 0.70661 1.00000
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