Navigation

HEAS Data Platform · Materials Science Database

Nb2AsP

Alexandria ALEX

Alex-ID: agm002232691 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nb2AsP
Alex-ID
agm002232691
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
139.77
ų
Cell a
3.6880
Å
Cell b
3.6880
Å
Cell c
11.8658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2AsP
P
2.00 · 25.0%
Nb
4.00 · 50.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1730
eV/atom
Formation energy
-0.6753
eV/atom
Corrected total energy
-65.8000
eV
Raw total energy
-65.8000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0521
eV
DOS at Fermi level
5.6049
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_198_spg194

Decomposition

NbAs NbP

Computed at

2023-03-26 15:21:03.514506

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: agm002232691).

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 agm002232691
data_agm002232691
_cell_length_a     3.68797
_cell_length_b     3.68797
_cell_length_c     11.86580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       139.76640
_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
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.33333 0.66667 0.39481 1.00000
  Nb2 Nb 0.66667 0.33333 0.60519 1.00000
  Nb3 Nb 0.66667 0.33333 0.89481 1.00000
  Nb4 Nb 0.33333 0.66667 0.10519 1.00000
  As1 As 0.33333 0.66667 0.75000 1.00000
  As2 As 0.66667 0.33333 0.25000 1.00000
Get direct link