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Ba2Pa(ReO4)3

Alexandria ALEX

Alex-ID: agm004494232 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Pa(ReO4)3
Alex-ID
agm004494232
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
289.10
ų
Cell a
7.4851
Å
Cell b
7.4851
Å
Cell c
7.4851
Å
α angle
58.90
°
β angle
58.90
°
γ angle
58.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pa(ReO4)3
Ba
2.00 · 11.1%
Pa
1.00 · 5.6%
Re
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1690
eV/atom
Formation energy
-2.6614
eV/atom
Corrected total energy
-158.0927
eV
Raw total energy
-149.6652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5699
Total magnetisation
1.3383
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

BaPa2O6 Ba(ReO4)2 Ba2Pa2O7 Re

Computed at

2022-06-20 16:53:34.866440

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: agm004494232).

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 agm004494232
data_agm004494232
_cell_length_a     7.48509
_cell_length_b     7.48509
_cell_length_c     7.48509
_cell_angle_alpha  58.90168
_cell_angle_beta   58.90168
_cell_angle_gamma  58.90168
_cell_volume       289.10130
_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 0.65147 0.65147 0.65147 1.00000
  Ba2 Ba 0.34853 0.34853 0.34853 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.50000 0.00000 1.00000
  Re3 Re 0.00000 0.00000 0.50000 1.00000
  O1 O 0.29595 0.29595 0.92685 1.00000
  O2 O 0.90438 0.90438 0.36213 1.00000
  O3 O 0.36213 0.90438 0.90438 1.00000
  O4 O 0.92685 0.29595 0.29595 1.00000
  O5 O 0.90438 0.36213 0.90438 1.00000
  O6 O 0.29595 0.92685 0.29595 1.00000
  O7 O 0.70405 0.70405 0.07315 1.00000
  O8 O 0.09562 0.09562 0.63787 1.00000
  O9 O 0.63787 0.09562 0.09562 1.00000
  O10 O 0.07315 0.70405 0.70405 1.00000
  O11 O 0.09562 0.63787 0.09562 1.00000
  O12 O 0.70405 0.07315 0.70405 1.00000
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