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Cr(NiSe3)2

Alexandria ALEX

Alex-ID: agm005689711 · Space group: C2/m (#12)

Basic Information

Formula
Cr(NiSe3)2
Alex-ID
agm005689711
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.25
ų
Cell a
3.6923
Å
Cell b
5.7935
Å
Cell c
10.9890
Å
α angle
120.91
°
β angle
90.00
°
γ angle
108.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(NiSe3)2
Cr
1.00 · 11.1%
Ni
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.3025
eV/atom
Corrected total energy
-44.8575
eV
Raw total energy
-44.8575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.4801
Total magnetisation
2.7766
μB

Additional Information

Prototype ID

AB2C6_1452_spg12

Decomposition

NiSe2 CrSe2

Computed at

2023-07-06 22:33:36.912845

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: agm005689711).

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 agm005689711
data_agm005689711
_cell_length_a     3.69231
_cell_length_b     5.79352
_cell_length_c     10.98897
_cell_angle_alpha  120.91346
_cell_angle_beta   90.00000
_cell_angle_gamma  108.58184
_cell_volume       187.24987
_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
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.66950 0.33900 0.83434 1.00000
  Ni2 Ni 0.33050 0.66100 0.16566 1.00000
  Se1 Se 0.99892 0.99784 0.72794 1.00000
  Se2 Se 0.66702 0.33403 0.05034 1.00000
  Se3 Se 0.33298 0.66597 0.94966 1.00000
  Se4 Se 0.68078 0.36157 0.62182 1.00000
  Se5 Se 0.31922 0.63843 0.37818 1.00000
  Se6 Se 0.00108 0.00216 0.27206 1.00000
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