Navigation

HEAS Data Platform · Materials Science Database

Ba2PaSb3

Alexandria ALEX

Alex-ID: agm005691263 · Space group: C2/m (#12)

Basic Information

Formula
Ba2PaSb3
Alex-ID
agm005691263
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
465.06
ų
Cell a
8.2291
Å
Cell b
8.2291
Å
Cell c
8.4008
Å
α angle
99.47
°
β angle
99.47
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PaSb3
Ba
4.00 · 33.3%
Pa
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.8505
eV/atom
Corrected total energy
-61.6291
eV
Raw total energy
-61.6291
eV

Electronic Structure

Indirect band gap
0.6561
eV
Direct band gap
0.7535
eV
DOS at Fermi level
-0.5531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Ba2PaSb3

Computed at

2023-08-24 17:11:20.651920

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: agm005691263).

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 agm005691263
data_agm005691263
_cell_length_a     8.22913
_cell_length_b     8.22914
_cell_length_c     8.40079
_cell_angle_alpha  99.47198
_cell_angle_beta   99.47202
_cell_angle_gamma  120.02976
_cell_volume       465.05848
_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 0.83335 0.16665 0.50000 1.00000
  Ba2 Ba 0.33333 0.66667 0.00000 1.00000
  Ba3 Ba 0.17470 0.82530 0.50000 1.00000
  Ba4 Ba 0.49199 0.50801 0.50000 1.00000
  Pa1 Pa 0.00152 0.99848 1.00000 1.00000
  Pa2 Pa 0.66514 0.33486 0.00000 1.00000
  Sb1 Sb 0.62892 0.96226 0.79038 1.00000
  Sb2 Sb 0.03774 0.37108 0.20962 1.00000
  Sb3 Sb 0.89527 0.59424 0.78631 1.00000
  Sb4 Sb 0.26089 0.22860 0.78630 1.00000
  Sb5 Sb 0.40577 0.10473 0.21369 1.00000
  Sb6 Sb 0.77140 0.73911 0.21370 1.00000
Get direct link