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Ba2PaSe4

Alexandria ALEX

Alex-ID: agm014067289 · Space group: Pbam (#55)

Basic Information

Formula
Ba2PaSe4
Alex-ID
agm014067289
Elements
3
Sites
14
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
480.70
ų
Cell a
4.5246
Å
Cell b
8.1185
Å
Cell c
13.0864
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PaSe4
Ba
4.00 · 28.6%
Pa
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-1.7719
eV/atom
Corrected total energy
-79.4194
eV
Raw total energy
-79.4194
eV

Electronic Structure

Indirect band gap
0.0641
eV
Direct band gap
0.0729
eV
DOS at Fermi level
8.8800
Total magnetisation
2.0057
μB

Additional Information

Prototype ID

AB2C4_126_spg11

Decomposition

BaPa2Se5 BaSe

Computed at

2024-10-26 03:10:41.871627

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: agm014067289).

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 agm014067289
data_agm014067289
_cell_length_a     4.52457
_cell_length_b     8.11848
_cell_length_c     13.08638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       480.69730
_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 0.00000 0.41519 0.31891 1.00000
  Ba2 Ba 0.00000 0.58481 0.68109 1.00000
  Ba3 Ba 0.00000 0.91519 0.18109 1.00000
  Ba4 Ba 0.00000 0.08481 0.81891 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 0.13001 0.30012 1.00000
  Se2 Se 0.50000 0.86999 0.69988 1.00000
  Se3 Se 0.50000 0.63001 0.19988 1.00000
  Se4 Se 0.50000 0.36999 0.80012 1.00000
  Se5 Se 0.00000 0.28116 0.05035 1.00000
  Se6 Se 0.00000 0.71884 0.94965 1.00000
  Se7 Se 0.00000 0.21884 0.55035 1.00000
  Se8 Se 0.00000 0.78116 0.44965 1.00000
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