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Ba3PaO5

Alexandria ALEX

Alex-ID: agm072217840 · Space group: Cm (#8)

Basic Information

Formula
Ba3PaO5
Alex-ID
agm072217840
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
198.99
ų
Cell a
6.6507
Å
Cell b
6.6507
Å
Cell c
4.5190
Å
α angle
86.19
°
β angle
86.19
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PaO5
Ba
3.00 · 33.3%
Pa
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-3.2694
eV/atom
Corrected total energy
-69.4826
eV
Raw total energy
-65.9712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1058_spg1

Decomposition

Ba6PaO8 Ba5Pa3O12 Ba

Computed at

2024-09-24 16:51:25.010995

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: agm072217840).

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 agm072217840
data_agm072217840
_cell_length_a     6.65072
_cell_length_b     6.65072
_cell_length_c     4.51900
_cell_angle_alpha  86.19065
_cell_angle_beta   86.19065
_cell_angle_gamma  90.31569
_cell_volume       198.99279
_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 0.51818 0.51818 0.87056 1.00000
  Ba2 Ba 0.46924 0.00944 0.32474 1.00000
  Ba3 Ba 0.00944 0.46924 0.32474 1.00000
  Pa1 Pa 0.00618 0.00618 0.94256 1.00000
  O1 O 0.03135 0.03135 0.44428 1.00000
  O2 O 0.24201 0.78456 0.98125 1.00000
  O3 O 0.78456 0.24201 0.98125 1.00000
  O4 O 0.77830 0.77830 0.04146 1.00000
  O5 O 0.24012 0.24012 0.93853 1.00000
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