Navigation

HEAS Data Platform · Materials Science Database

Ba2NbSb2

Alexandria ALEX

Alex-ID: agm003003259 · Space group: P4/mbm (#127)

Basic Information

Formula
Ba2NbSb2
Alex-ID
agm003003259
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
330.83
ų
Cell a
7.8108
Å
Cell b
7.8108
Å
Cell c
5.4227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NbSb2
Sb
4.00 · 40.0%
Nb
2.00 · 20.0%
Ba
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5055
eV/atom
Formation energy
-0.3395
eV/atom
Corrected total energy
-47.7149
eV
Raw total energy
-47.7149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
9.3523
Total magnetisation
3.2377
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ba5Sb4 Nb3Sb BaSb

Computed at

2016-12-04 16:52:56

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: agm003003259).

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 agm003003259
data_agm003003259
_cell_length_a     7.81078
_cell_length_b     7.81078
_cell_length_c     5.42273
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.83195
_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
  Sb1 Sb 0.34938 0.84938 0.00000 1.00000
  Sb2 Sb 0.84938 0.65062 0.00000 1.00000
  Sb3 Sb 0.65062 0.15062 0.00000 1.00000
  Sb4 Sb 0.15062 0.34938 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.16617 0.66617 0.50000 1.00000
  Ba2 Ba 0.66617 0.83383 0.50000 1.00000
  Ba3 Ba 0.83383 0.33383 0.50000 1.00000
  Ba4 Ba 0.33383 0.16617 0.50000 1.00000
Get direct link