Navigation

HEAS Data Platform · Materials Science Database

BaPaSe3

Alexandria ALEX

Alex-ID: agm003705646 · Space group: Imma (#74)

Basic Information

Formula
BaPaSe3
Alex-ID
agm003705646
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
331.74
ų
Cell a
7.7541
Å
Cell b
7.7541
Å
Cell c
7.7541
Å
α angle
90.75
°
β angle
120.13
°
γ angle
119.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPaSe3
Ba
2.00 · 20.0%
Pa
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-1.6291
eV/atom
Corrected total energy
-60.0775
eV
Raw total energy
-60.0775
eV

Electronic Structure

Indirect band gap
0.0159
eV
Direct band gap
0.0444
eV
DOS at Fermi level
8.0982
Total magnetisation
2.0192
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

BaPa2Se5 BaSe

Computed at

2022-04-17 21:07:52.174367

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: agm003705646).

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 agm003705646
data_agm003705646
_cell_length_a     7.75415
_cell_length_b     7.75415
_cell_length_c     7.75415
_cell_angle_alpha  90.74736
_cell_angle_beta   120.12566
_cell_angle_gamma  119.01630
_cell_volume       331.74461
_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 0.97994 0.72994 0.75000 1.00000
  Ba2 Ba 0.02006 0.27006 0.25000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.30777 0.30777 1.00000
  Se2 Se 0.00000 0.69223 0.19223 1.00000
  Se3 Se 0.50000 0.69223 0.69223 1.00000
  Se4 Se 0.00000 0.30777 0.80777 1.00000
  Se5 Se 0.60139 0.85139 0.25000 1.00000
  Se6 Se 0.39861 0.14861 0.75000 1.00000
Get direct link