Navigation

HEAS Data Platform · Materials Science Database

Ba(NbAs2)2

Alexandria ALEX

Alex-ID: agm096156443 · Space group: P2/m (#10)

Basic Information

Formula
Ba(NbAs2)2
Alex-ID
agm096156443
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
175.69
ų
Cell a
5.4365
Å
Cell b
3.8485
Å
Cell c
8.7316
Å
α angle
90.00
°
β angle
105.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(NbAs2)2
Ba
1.00 · 14.3%
Nb
2.00 · 28.6%
As
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1993
eV/atom
Formation energy
-0.5472
eV/atom
Corrected total energy
-44.4904
eV
Raw total energy
-44.4904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0695
eV
DOS at Fermi level
1.8516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

NbAs2 Ba3As4 NbAs

Computed at

2025-04-10 13:56:32

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: agm096156443).

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 agm096156443
data_agm096156443
_cell_length_a     5.43654
_cell_length_b     3.84851
_cell_length_c     8.73161
_cell_angle_alpha  90.00000
_cell_angle_beta   105.90732
_cell_angle_gamma  90.00000
_cell_volume       175.69193
_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
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  As1 As 0.45582 0.50000 0.70092 1.00000
  As2 As 0.94767 0.00000 0.70813 1.00000
  As3 As 0.05233 0.00000 0.29187 1.00000
  As4 As 0.54418 0.50000 0.29908 1.00000
Get direct link