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Pa(ReO4)2

Alexandria ALEX

Alex-ID: agm003522982 · Space group: C2/m (#12)

Basic Information

Formula
Pa(ReO4)2
Alex-ID
agm003522982
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.46
ų
Cell a
5.1062
Å
Cell b
5.8501
Å
Cell c
5.8501
Å
α angle
57.55
°
β angle
98.30
°
γ angle
98.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(ReO4)2
Pa
1.00 · 9.1%
Re
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2010
eV/atom
Formation energy
-2.5051
eV/atom
Corrected total energy
-101.6170
eV
Raw total energy
-95.9987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_409_spg12

Decomposition

Pa2O5 ReO3 Re

Computed at

2022-03-17 00:06:47.110535

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: agm003522982).

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 agm003522982
data_agm003522982
_cell_length_a     5.10623
_cell_length_b     5.85007
_cell_length_c     5.85007
_cell_angle_alpha  57.55228
_cell_angle_beta   98.29895
_cell_angle_gamma  98.29895
_cell_volume       145.45707
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.49171 0.26297 0.26297 1.00000
  Re2 Re 0.50829 0.73703 0.73703 1.00000
  O1 O 0.72859 0.10523 0.61362 1.00000
  O2 O 0.27141 0.38638 0.89477 1.00000
  O3 O 0.73414 0.12947 0.12947 1.00000
  O4 O 0.26586 0.87053 0.87053 1.00000
  O5 O 0.72859 0.61362 0.10523 1.00000
  O6 O 0.27141 0.89477 0.38638 1.00000
  O7 O 0.27096 0.37428 0.37428 1.00000
  O8 O 0.72904 0.62572 0.62572 1.00000
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