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Ba2PaSe9

Alexandria ALEX

Alex-ID: agm101907910 · Space group: P1 (#1)

Basic Information

Formula
Ba2PaSe9
Alex-ID
agm101907910
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
361.65
ų
Cell a
4.3901
Å
Cell b
7.6877
Å
Cell c
11.2043
Å
α angle
98.44
°
β angle
104.66
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PaSe9
Ba
2.00 · 16.7%
Pa
1.00 · 8.3%
Se
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-1.0345
eV/atom
Corrected total energy
-57.1733
eV
Raw total energy
-57.1733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_435_spg3

Decomposition

Ba5(PaSe4)3 BaSe2 Se

Computed at

2025-05-21 07:41:40

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: agm101907910).

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 agm101907910
data_agm101907910
_cell_length_a     4.39005
_cell_length_b     7.68774
_cell_length_c     11.20429
_cell_angle_alpha  98.43773
_cell_angle_beta   104.66083
_cell_angle_gamma  89.79418
_cell_volume       361.64618
_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 0.40132 0.26336 0.63159 1.00000
  Ba2 Ba 0.19477 0.69200 0.32489 1.00000
  Pa1 Pa 0.03955 0.15467 0.07090 1.00000
  Se1 Se 0.37653 0.06903 0.87823 1.00000
  Se2 Se 0.05269 0.34510 0.86910 1.00000
  Se3 Se 0.80926 0.49305 0.49409 1.00000
  Se4 Se 0.77275 0.80439 0.96182 1.00000
  Se5 Se 0.59212 0.92041 0.14577 1.00000
  Se6 Se 0.04232 0.74921 0.64104 1.00000
  Se7 Se 0.60850 0.39719 0.15366 1.00000
  Se8 Se 0.80800 0.95618 0.50347 1.00000
  Se9 Se 0.30220 0.15542 0.32545 1.00000
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