Navigation

HEAS Data Platform · Materials Science Database

NbCSe2

Alexandria ALEX

Alex-ID: agm002808044 · Space group: I-42d (#122)

Basic Information

Formula
NbCSe2
Alex-ID
agm002808044
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
150.84
ų
Cell a
5.5683
Å
Cell b
5.5683
Å
Cell c
6.2586
Å
α angle
63.59
°
β angle
63.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCSe2
Nb
2.00 · 25.0%
C
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
1.6008
eV/atom
Formation energy
0.9607
eV/atom
Corrected total energy
-44.8645
eV
Raw total energy
-44.8645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

C NbSe2

Computed at

2015-03-24 05:14:24

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: agm002808044).

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 agm002808044
data_agm002808044
_cell_length_a     5.56833
_cell_length_b     5.56833
_cell_length_c     6.25865
_cell_angle_alpha  63.58618
_cell_angle_beta   63.58618
_cell_angle_gamma  90.00000
_cell_volume       150.84342
_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 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.56490 0.12500 0.25000 1.00000
  Se2 Se 0.18510 0.62500 0.25000 1.00000
  Se3 Se 0.37500 0.43510 0.75000 1.00000
  Se4 Se 0.87500 0.81490 0.75000 1.00000
Get direct link