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Ba4Pa3O10

Alexandria ALEX

Alex-ID: agm005584516 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba4Pa3O10
Alex-ID
agm005584516
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
321.32
ų
Cell a
4.4708
Å
Cell b
4.4708
Å
Cell c
16.3834
Å
α angle
97.84
°
β angle
97.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Pa3O10
Ba
4.00 · 23.5%
Pa
3.00 · 17.6%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
-3.4998
eV/atom
Corrected total energy
-145.2653
eV
Raw total energy
-138.2424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
13.4200
Total magnetisation
1.2875
μB

Additional Information

Prototype ID

A3B4C10_3_spg139

Decomposition

Ba2Pa2O7 Ba Pa

Computed at

2023-06-09 02:10:30.821211

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: agm005584516).

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 agm005584516
data_agm005584516
_cell_length_a     4.47079
_cell_length_b     4.47079
_cell_length_c     16.38344
_cell_angle_alpha  97.84204
_cell_angle_beta   97.84204
_cell_angle_gamma  90.00000
_cell_volume       321.31784
_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 0.57204 0.57204 0.14408 1.00000
  Ba2 Ba 0.42796 0.42796 0.85592 1.00000
  Ba3 Ba 0.28919 0.28919 0.57839 1.00000
  Ba4 Ba 0.71081 0.71081 0.42161 1.00000
  Pa1 Pa 0.14049 0.14049 0.28098 1.00000
  Pa2 Pa 0.85951 0.85951 0.71902 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13372 0.63372 0.26745 1.00000
  O2 O 0.06934 0.06934 0.13867 1.00000
  O3 O 0.63372 0.13372 0.26745 1.00000
  O4 O 0.86628 0.36628 0.73255 1.00000
  O5 O 0.36628 0.86628 0.73255 1.00000
  O6 O 0.93066 0.93066 0.86133 1.00000
  O7 O 0.20831 0.20831 0.41662 1.00000
  O8 O 0.79169 0.79169 0.58338 1.00000
  O9 O 0.00000 0.50000 0.00000 1.00000
  O10 O 0.50000 0.00000 0.00000 1.00000
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