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NbCrSe5

Alexandria ALEX

Alex-ID: agm005227572 · Space group: P2_1/m (#11)

Basic Information

Formula
NbCrSe5
Alex-ID
agm005227572
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
323.55
ų
Cell a
3.5408
Å
Cell b
9.6700
Å
Cell c
10.4725
Å
α angle
64.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCrSe5
Nb
2.00 · 14.3%
Cr
2.00 · 14.3%
Se
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.5889
eV/atom
Corrected total energy
-82.5370
eV
Raw total energy
-82.5370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
5.1499
Total magnetisation
5.3585
μB

Additional Information

Prototype ID

ABC5_59_spg11

Decomposition

NbSe3 CrSe2

Computed at

2023-05-06 15:04:43.985373

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: agm005227572).

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 agm005227572
data_agm005227572
_cell_length_a     3.54084
_cell_length_b     9.66999
_cell_length_c     10.47252
_cell_angle_alpha  64.46593
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.55482
_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 0.25000 0.72220 0.36526 1.00000
  Nb2 Nb 0.75000 0.27780 0.63474 1.00000
  Cr1 Cr 0.75000 0.56865 0.10413 1.00000
  Cr2 Cr 0.25000 0.43135 0.89587 1.00000
  Se1 Se 0.25000 0.48332 0.63484 1.00000
  Se2 Se 0.75000 0.63283 0.84933 1.00000
  Se3 Se 0.75000 0.51668 0.36516 1.00000
  Se4 Se 0.25000 0.17430 0.50260 1.00000
  Se5 Se 0.75000 0.82570 0.49740 1.00000
  Se6 Se 0.75000 0.95060 0.24566 1.00000
  Se7 Se 0.75000 0.23824 0.91131 1.00000
  Se8 Se 0.25000 0.04940 0.75434 1.00000
  Se9 Se 0.25000 0.76176 0.08869 1.00000
  Se10 Se 0.25000 0.36717 0.15067 1.00000
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