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Nb(CrSe3)2

Alexandria ALEX

Alex-ID: agm005756619 · Space group: C2/m (#12)

Basic Information

Formula
Nb(CrSe3)2
Alex-ID
agm005756619
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.44
ų
Cell a
3.4949
Å
Cell b
8.1212
Å
Cell c
8.4375
Å
α angle
112.61
°
β angle
101.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(CrSe3)2
Nb
1.00 · 11.1%
Cr
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.5897
eV/atom
Corrected total energy
-55.5677
eV
Raw total energy
-55.5677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.6128
Total magnetisation
4.9965
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

CrSe2 NbSe2

Computed at

2023-07-06 22:45:56.911443

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: agm005756619).

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 agm005756619
data_agm005756619
_cell_length_a     3.49494
_cell_length_b     8.12117
_cell_length_c     8.43751
_cell_angle_alpha  112.60801
_cell_angle_beta   101.95289
_cell_angle_gamma  90.00000
_cell_volume       215.44358
_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
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.83892 0.67887 0.67783 1.00000
  Cr2 Cr 0.16108 0.32113 0.32217 1.00000
  Se1 Se 0.32988 0.89137 0.65975 1.00000
  Se2 Se 0.99901 0.23935 0.99802 1.00000
  Se3 Se 0.67316 0.55098 0.34632 1.00000
  Se4 Se 0.00099 0.76065 0.00198 1.00000
  Se5 Se 0.67012 0.10863 0.34025 1.00000
  Se6 Se 0.32684 0.44902 0.65368 1.00000
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