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Ba3PaSe6

Alexandria ALEX

Alex-ID: agm003572032 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba3PaSe6
Alex-ID
agm003572032
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
715.77
ų
Cell a
7.8241
Å
Cell b
8.3686
Å
Cell c
10.9401
Å
α angle
90.00
°
β angle
87.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PaSe6
Ba
6.00 · 30.0%
Pa
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-1.6399
eV/atom
Corrected total energy
-105.2200
eV
Raw total energy
-105.2200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
21.8663
Total magnetisation
0.0700
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Ba5(PaSe4)3 BaSe2 BaSe

Computed at

2022-04-01 15:44:38.439561

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: agm003572032).

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 agm003572032
data_agm003572032
_cell_length_a     7.82411
_cell_length_b     8.36862
_cell_length_c     10.94010
_cell_angle_alpha  90.00000
_cell_angle_beta   87.74842
_cell_angle_gamma  90.00000
_cell_volume       715.77183
_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 0.53127 0.92154 0.76050 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Ba3 Ba 0.46873 0.07846 0.23950 1.00000
  Ba4 Ba 0.03127 0.57846 0.26050 1.00000
  Ba5 Ba 0.00000 0.00000 0.50000 1.00000
  Ba6 Ba 0.96873 0.42154 0.73950 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.71649 0.18044 0.94235 1.00000
  Se2 Se 0.66782 0.22506 0.58053 1.00000
  Se3 Se 0.63881 0.43964 0.26942 1.00000
  Se4 Se 0.36119 0.56036 0.73058 1.00000
  Se5 Se 0.33218 0.77494 0.41947 1.00000
  Se6 Se 0.28351 0.81956 0.05765 1.00000
  Se7 Se 0.21649 0.31956 0.44235 1.00000
  Se8 Se 0.16782 0.27494 0.08053 1.00000
  Se9 Se 0.13881 0.06036 0.76942 1.00000
  Se10 Se 0.86119 0.93964 0.23058 1.00000
  Se11 Se 0.83218 0.72506 0.91947 1.00000
  Se12 Se 0.78351 0.68044 0.55765 1.00000
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