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CsNiN

Alexandria ALEX

Alex-ID: agm005255628 · Space group: Pnma (#62)

Basic Information

Formula
CsNiN
Alex-ID
agm005255628
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
263.12
ų
Cell a
3.5192
Å
Cell b
6.4926
Å
Cell c
11.5156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNiN
Cs
4.00 · 33.3%
Ni
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1853
eV/atom
Formation energy
-0.0247
eV/atom
Corrected total energy
-58.6681
eV
Raw total energy
-58.6681
eV

Electronic Structure

Indirect band gap
0.0936
eV
Direct band gap
0.0983
eV
DOS at Fermi level
8.5539
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC_213_spg62

Decomposition

Cs Ni CsN2

Computed at

2023-05-05 07:26:42.358320

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: agm005255628).

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 agm005255628
data_agm005255628
_cell_length_a     3.51918
_cell_length_b     6.49260
_cell_length_c     11.51563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.11633
_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 0.25000 0.06951 0.65896 1.00000
  Cs2 Cs 0.25000 0.43049 0.15896 1.00000
  Cs3 Cs 0.75000 0.93049 0.34104 1.00000
  Cs4 Cs 0.75000 0.56951 0.84104 1.00000
  Ni1 Ni 0.25000 0.57862 0.55005 1.00000
  Ni2 Ni 0.25000 0.92138 0.05005 1.00000
  Ni3 Ni 0.75000 0.42138 0.44995 1.00000
  Ni4 Ni 0.75000 0.07862 0.94995 1.00000
  N1 N 0.25000 0.14422 0.93005 1.00000
  N2 N 0.25000 0.35578 0.43005 1.00000
  N3 N 0.75000 0.85578 0.06995 1.00000
  N4 N 0.75000 0.64422 0.56995 1.00000
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