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Nb2CrSe4

Alexandria ALEX

Alex-ID: agm005485215 · Space group: C2/m (#12)

Basic Information

Formula
Nb2CrSe4
Alex-ID
agm005485215
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.24
ų
Cell a
7.0732
Å
Cell b
7.0732
Å
Cell c
6.3875
Å
α angle
65.26
°
β angle
65.26
°
γ angle
28.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2CrSe4
Nb
2.00 · 28.6%
Cr
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.7476
eV/atom
Corrected total energy
-48.9582
eV
Raw total energy
-48.9582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
3.4224
Total magnetisation
3.1616
μB

Additional Information

Prototype ID

AB2C4_690_spg12

Decomposition

Nb4CrSe8 Cr

Computed at

2023-03-17 22:58:19.751466

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: agm005485215).

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 agm005485215
data_agm005485215
_cell_length_a     7.07319
_cell_length_b     7.07319
_cell_length_c     6.38751
_cell_angle_alpha  65.25696
_cell_angle_beta   65.25696
_cell_angle_gamma  28.89341
_cell_volume       139.24142
_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 0.25681 0.25681 0.67929 1.00000
  Nb2 Nb 0.74319 0.74319 0.32071 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.89989 0.89989 0.44438 1.00000
  Se2 Se 0.36431 0.36431 0.97601 1.00000
  Se3 Se 0.10011 0.10011 0.55562 1.00000
  Se4 Se 0.63569 0.63569 0.02399 1.00000
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