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Ba6PaO8

Alexandria ALEX

Alex-ID: agm005995656 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ba6PaO8
Alex-ID
agm005995656
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
308.62
ų
Cell a
7.2381
Å
Cell b
7.2381
Å
Cell c
7.2381
Å
α angle
67.05
°
β angle
67.05
°
γ angle
67.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6PaO8
Ba
6.00 · 40.0%
Pa
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-3.0210
eV/atom
Corrected total energy
-106.0157
eV
Raw total energy
-100.3974
eV

Electronic Structure

Indirect band gap
0.3015
eV
Direct band gap
0.3646
eV
DOS at Fermi level
1.3514
Total magnetisation
1.0618
μB

Additional Information

Prototype ID

AB6C8_227_spg148

Decomposition

Ba6PaO8

Computed at

2023-08-31 10:05:13.643929

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: agm005995656).

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 agm005995656
data_agm005995656
_cell_length_a     7.23805
_cell_length_b     7.23805
_cell_length_c     7.23805
_cell_angle_alpha  67.04723
_cell_angle_beta   67.04723
_cell_angle_gamma  67.04723
_cell_volume       308.61580
_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 0.07030 0.49981 0.69274 1.00000
  Ba2 Ba 0.30726 0.92970 0.50019 1.00000
  Ba3 Ba 0.50019 0.30726 0.92970 1.00000
  Ba4 Ba 0.49981 0.69274 0.07030 1.00000
  Ba5 Ba 0.69274 0.07030 0.49981 1.00000
  Ba6 Ba 0.92970 0.50019 0.30726 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  O1 O 0.15302 0.70116 0.91499 1.00000
  O2 O 0.08501 0.84698 0.29884 1.00000
  O3 O 0.29884 0.08501 0.84698 1.00000
  O4 O 0.68477 0.68477 0.68477 1.00000
  O5 O 0.31523 0.31523 0.31523 1.00000
  O6 O 0.70116 0.91499 0.15302 1.00000
  O7 O 0.91499 0.15302 0.70116 1.00000
  O8 O 0.84698 0.29884 0.08501 1.00000
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