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NbAs

Alexandria ALEX

Alex-ID: agm002136291 · Space group: Pnma (#62)

Basic Information

Formula
NbAs
Alex-ID
agm002136291
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
145.29
ų
Cell a
3.5060
Å
Cell b
6.2716
Å
Cell c
6.6074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAs
Nb
4.00 · 50.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.6240
eV/atom
Corrected total energy
-63.8690
eV
Raw total energy
-63.8690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
1.8019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_40_spg62

Decomposition

NbAs

Computed at

2018-05-27 01:00:30

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: agm002136291).

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 agm002136291
data_agm002136291
_cell_length_a     3.50602
_cell_length_b     6.27159
_cell_length_c     6.60745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.28657
_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 0.25865 0.00659 0.18542 1.00000
  Nb2 Nb 0.75865 0.99341 0.81458 1.00000
  Nb3 Nb 0.75865 0.49341 0.68542 1.00000
  Nb4 Nb 0.25865 0.50659 0.31458 1.00000
  As1 As 0.25865 0.19483 0.57214 1.00000
  As2 As 0.75865 0.80517 0.42786 1.00000
  As3 As 0.75865 0.30517 0.07214 1.00000
  As4 As 0.25865 0.69483 0.92786 1.00000
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