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Pa2ReH6

Alexandria ALEX

Alex-ID: agm005778783 · Space group: R-3m (#166)

Basic Information

Formula
Pa2ReH6
Alex-ID
agm005778783
Elements
3
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.73
ų
Cell a
5.4127
Å
Cell b
4.8006
Å
Cell c
7.2395
Å
α angle
90.00
°
β angle
99.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2ReH6
Pa
4.00 · 22.2%
Re
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1708
eV/atom
Formation energy
-0.2459
eV/atom
Corrected total energy
-106.1940
eV
Raw total energy
-106.1940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
16.2489
Total magnetisation
4.4306
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Re PaH3

Computed at

2023-07-07 10:14:13.756738

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: agm005778783).

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 agm005778783
data_agm005778783
_cell_length_a     5.41266
_cell_length_b     4.80060
_cell_length_c     7.23955
_cell_angle_alpha  90.00000
_cell_angle_beta   99.13278
_cell_angle_gamma  90.00000
_cell_volume       185.72790
_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 0.98139 0.50068 0.75925 1.00000
  Pa2 Pa 0.51861 0.00068 0.74075 1.00000
  Pa3 Pa 0.48139 0.99932 0.25925 1.00000
  Pa4 Pa 0.01861 0.49932 0.24075 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00978 0.99903 0.24934 1.00000
  H2 H 0.74373 0.75501 0.50528 1.00000
  H3 H 0.75355 0.74870 0.99761 1.00000
  H4 H 0.74645 0.24870 0.50239 1.00000
  H5 H 0.75627 0.25501 0.99472 1.00000
  H6 H 0.49022 0.49903 0.25066 1.00000
  H7 H 0.99022 0.00097 0.75066 1.00000
  H8 H 0.25627 0.24499 0.49472 1.00000
  H9 H 0.24645 0.25130 0.00239 1.00000
  H10 H 0.25355 0.75130 0.49761 1.00000
  H11 H 0.24373 0.74499 0.00528 1.00000
  H12 H 0.50978 0.50097 0.74934 1.00000
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