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Cs2SbN

Alexandria ALEX

Alex-ID: agm005490219 · Space group: I-42d (#122)

Basic Information

Formula
Cs2SbN
Alex-ID
agm005490219
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
374.23
ų
Cell a
9.5680
Å
Cell b
9.5680
Å
Cell c
9.5680
Å
α angle
92.90
°
β angle
92.90
°
γ angle
153.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SbN
Cs
4.00 · 50.0%
Sb
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5960
eV/atom
Formation energy
0.1671
eV/atom
Corrected total energy
-26.2390
eV
Raw total energy
-26.2390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
8.6121
Total magnetisation
0.3077
μB

Additional Information

Prototype ID

ABC2_1069_spg122

Decomposition

Cs2Sb Cs5Sb4 CsN3

Computed at

2023-03-20 10:23:41.162107

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: agm005490219).

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 agm005490219
data_agm005490219
_cell_length_a     9.56801
_cell_length_b     9.56801
_cell_length_c     9.56801
_cell_angle_alpha  92.90224
_cell_angle_beta   92.90224
_cell_angle_gamma  153.99240
_cell_volume       374.23307
_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 0.62500 0.33490 0.20990 1.00000
  Cs2 Cs 0.12500 0.41510 0.79010 1.00000
  Cs3 Cs 0.66510 0.87500 0.29010 1.00000
  Cs4 Cs 0.58490 0.37500 0.70990 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.25000 0.75000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.75000 0.25000 0.50000 1.00000
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