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NbAs2

Alexandria ALEX

Alex-ID: agm003201232 · Space group: C2/m (#12)

Basic Information

Formula
NbAs2
Alex-ID
agm003201232
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.59
ų
Cell a
5.0227
Å
Cell b
5.0227
Å
Cell c
7.8744
Å
α angle
62.50
°
β angle
62.50
°
γ angle
39.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAs2
Nb
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5424
eV/atom
Corrected total energy
-41.9919
eV
Raw total energy
-41.9919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0987
eV
DOS at Fermi level
0.8988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_83_spg12

Decomposition

NbAs2

Computed at

2021-12-02 22:20:40.596860

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: agm003201232).

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 agm003201232
data_agm003201232
_cell_length_a     5.02266
_cell_length_b     5.02266
_cell_length_c     7.87438
_cell_angle_alpha  62.50079
_cell_angle_beta   62.50079
_cell_angle_gamma  39.71994
_cell_volume       110.59227
_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 0.84294 0.84294 0.19615 1.00000
  Nb2 Nb 0.15706 0.15706 0.80385 1.00000
  As1 As 0.14122 0.14122 0.47151 1.00000
  As2 As 0.85878 0.85878 0.52849 1.00000
  As3 As 0.40494 0.40494 0.89314 1.00000
  As4 As 0.59506 0.59506 0.10686 1.00000
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