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Cs5(I2N)2

Alexandria ALEX

Alex-ID: agm005663653 · Space group: P2/m (#10)

Basic Information

Formula
Cs5(I2N)2
Alex-ID
agm005663653
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
518.95
ų
Cell a
4.7959
Å
Cell b
10.6078
Å
Cell c
10.2056
Å
α angle
91.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(I2N)2
Cs
5.00 · 45.5%
I
4.00 · 36.4%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-1.2015
eV/atom
Corrected total energy
-39.6037
eV
Raw total energy
-39.6037
eV

Electronic Structure

Indirect band gap
0.3707
eV
Direct band gap
0.4059
eV
DOS at Fermi level
1.1088
Total magnetisation
1.0026
μB

Additional Information

Prototype ID

A2B4C5_437_spg10

Decomposition

CsI CsN2

Computed at

2023-06-22 08:35:31.753800

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: agm005663653).

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 agm005663653
data_agm005663653
_cell_length_a     4.79585
_cell_length_b     10.60780
_cell_length_c     10.20556
_cell_angle_alpha  91.73897
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       518.95285
_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 0.00000 0.32197 0.39199 1.00000
  Cs2 Cs 0.00000 0.90573 0.20187 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Cs4 Cs 0.00000 0.09427 0.79813 1.00000
  Cs5 Cs 0.00000 0.67803 0.60801 1.00000
  I1 I 0.50000 0.38473 0.70027 1.00000
  I2 I 0.50000 0.79933 0.89317 1.00000
  I3 I 0.50000 0.61527 0.29973 1.00000
  I4 I 0.50000 0.20067 0.10683 1.00000
  N1 N 0.00000 0.94741 0.51675 1.00000
  N2 N 0.00000 0.05259 0.48325 1.00000
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