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Cs2NbN

Alexandria ALEX

Alex-ID: agm005493661 · Space group: I-42d (#122)

Basic Information

Formula
Cs2NbN
Alex-ID
agm005493661
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
367.87
ų
Cell a
9.7178
Å
Cell b
9.7178
Å
Cell c
9.7178
Å
α angle
92.52
°
β angle
92.52
°
γ angle
155.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NbN
Cs
4.00 · 50.0%
Nb
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9567
eV/atom
Formation energy
0.3194
eV/atom
Corrected total energy
-36.9151
eV
Raw total energy
-36.9151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7220
Total magnetisation
4.3863
μB

Additional Information

Prototype ID

ABC2_1069_spg122

Decomposition

NbN Cs

Computed at

2023-03-20 10:09:50.349448

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: agm005493661).

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 agm005493661
data_agm005493661
_cell_length_a     9.71781
_cell_length_b     9.71781
_cell_length_c     9.71781
_cell_angle_alpha  92.51901
_cell_angle_beta   92.51901
_cell_angle_gamma  155.79693
_cell_volume       367.87443
_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 0.67921 0.37500 0.80421 1.00000
  Cs2 Cs 0.57079 0.87500 0.19579 1.00000
  Cs3 Cs 0.12500 0.32079 0.69579 1.00000
  Cs4 Cs 0.62500 0.42921 0.30421 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 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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