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CsNbI5

Alexandria ALEX

Alex-ID: agm005755501 · Space group: C2/c (#15)

Basic Information

Formula
CsNbI5
Alex-ID
agm005755501
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
725.33
ų
Cell a
9.0795
Å
Cell b
9.0795
Å
Cell c
11.9394
Å
α angle
83.83
°
β angle
117.51
°
γ angle
122.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNbI5
Cs
2.00 · 14.3%
Nb
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.6964
eV/atom
Corrected total energy
-47.1035
eV
Raw total energy
-47.1035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
10.8666
Total magnetisation
2.0021
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

NbI4 Cs2NbI6

Computed at

2023-07-14 15:08:05.662070

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: agm005755501).

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 agm005755501
data_agm005755501
_cell_length_a     9.07950
_cell_length_b     9.07950
_cell_length_c     11.93936
_cell_angle_alpha  83.83295
_cell_angle_beta   117.51152
_cell_angle_gamma  122.26532
_cell_volume       725.33112
_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 0.76386 0.51386 0.25000 1.00000
  Cs2 Cs 0.23614 0.48614 0.75000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  I1 I 0.75094 0.91975 0.10407 1.00000
  I2 I 0.17955 0.90703 0.53580 1.00000
  I3 I 0.68432 0.35313 0.60407 1.00000
  I4 I 0.33041 0.08041 0.25000 1.00000
  I5 I 0.87123 0.64375 0.96420 1.00000
  I6 I 0.12877 0.35625 0.03580 1.00000
  I7 I 0.66959 0.91959 0.75000 1.00000
  I8 I 0.31568 0.64687 0.39593 1.00000
  I9 I 0.82045 0.09297 0.46420 1.00000
  I10 I 0.24906 0.08025 0.89593 1.00000
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