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Cs3BN2

Alexandria ALEX

Alex-ID: agm005270156 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Cs3BN2
Alex-ID
agm005270156
Elements
3
Sites
24
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
668.95
ų
Cell a
10.0286
Å
Cell b
10.0286
Å
Cell c
10.0286
Å
α angle
123.69
°
β angle
123.69
°
γ angle
83.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3BN2
Cs
12.00 · 50.0%
B
4.00 · 16.7%
N
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
-0.4469
eV/atom
Corrected total energy
-111.3329
eV
Raw total energy
-111.3329
eV

Electronic Structure

Indirect band gap
0.6155
eV
Direct band gap
0.6155
eV
DOS at Fermi level
-0.1548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_293_spg141

Decomposition

BN Cs CsN2

Computed at

2023-05-09 11:00:56.334236

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: agm005270156).

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 agm005270156
data_agm005270156
_cell_length_a     10.02860
_cell_length_b     10.02860
_cell_length_c     10.02860
_cell_angle_alpha  123.69469
_cell_angle_beta   123.69469
_cell_angle_gamma  83.71152
_cell_volume       668.95055
_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 0.87648 0.37648 0.50000 1.00000
  Cs2 Cs 0.87352 0.87352 0.00000 1.00000
  Cs3 Cs 0.62352 0.12352 0.50000 1.00000
  Cs4 Cs 0.12648 0.12648 0.00000 1.00000
  Cs5 Cs 0.44823 0.55177 0.50000 1.00000
  Cs6 Cs 0.05177 0.94823 0.50000 1.00000
  Cs7 Cs 0.69823 0.30177 0.00000 1.00000
  Cs8 Cs 0.30177 0.69823 0.00000 1.00000
  Cs9 Cs 0.44823 0.94823 0.89645 1.00000
  Cs10 Cs 0.05177 0.55177 0.10355 1.00000
  Cs11 Cs 0.69823 0.69823 0.39645 1.00000
  Cs12 Cs 0.30177 0.30177 0.60355 1.00000
  B1 B 0.08046 0.58046 0.50000 1.00000
  B2 B 0.66954 0.66954 0.00000 1.00000
  B3 B 0.41954 0.91954 0.50000 1.00000
  B4 B 0.33046 0.33046 0.00000 1.00000
  N1 N 0.07661 0.72074 0.64414 1.00000
  N2 N 0.07661 0.43247 0.35586 1.00000
  N3 N 0.67339 0.81753 0.14414 1.00000
  N4 N 0.67339 0.52926 0.85586 1.00000
  N5 N 0.27926 0.92339 0.35586 1.00000
  N6 N 0.56753 0.92339 0.64414 1.00000
  N7 N 0.18247 0.32661 0.85586 1.00000
  N8 N 0.47074 0.32661 0.14414 1.00000
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