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Cs4Br5N2

Alexandria ALEX

Alex-ID: agm005663254 · Space group: P-1 (#2)

Basic Information

Formula
Cs4Br5N2
Alex-ID
agm005663254
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
571.18
ų
Cell a
5.4897
Å
Cell b
10.2504
Å
Cell c
11.5667
Å
α angle
114.38
°
β angle
104.12
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Br5N2
Cs
4.00 · 36.4%
Br
5.00 · 45.5%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-1.2348
eV/atom
Corrected total energy
-41.2774
eV
Raw total energy
-41.2774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
5.8455
Total magnetisation
1.0465
μB

Additional Information

Prototype ID

A2B4C5_984_spg12

Decomposition

CsBr3 CsBrN4 CsBr

Computed at

2023-06-24 17:21:18.720754

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: agm005663254).

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 agm005663254
data_agm005663254
_cell_length_a     5.48969
_cell_length_b     10.25042
_cell_length_c     11.56669
_cell_angle_alpha  114.37606
_cell_angle_beta   104.11643
_cell_angle_gamma  90.02221
_cell_volume       571.17750
_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 0.74745 0.74068 0.49129 1.00000
  Cs2 Cs 0.00266 0.78556 0.00638 1.00000
  Cs3 Cs 0.25255 0.25932 0.50871 1.00000
  Cs4 Cs 0.99734 0.21444 0.99362 1.00000
  Br1 Br 0.16908 0.84440 0.33895 1.00000
  Br2 Br 0.83092 0.15560 0.66105 1.00000
  Br3 Br 0.15792 0.49340 0.31771 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.84208 0.50660 0.68229 1.00000
  N1 N 0.50397 0.55537 0.00250 1.00000
  N2 N 0.49603 0.44463 0.99750 1.00000
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