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Rb2PaH7

Alexandria ALEX

Alex-ID: agm006201859 · Space group: Amm2 (#38)

Basic Information

Formula
Rb2PaH7
Alex-ID
agm006201859
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
148.51
ų
Cell a
7.6570
Å
Cell b
6.7228
Å
Cell c
6.7085
Å
α angle
117.86
°
β angle
29.11
°
γ angle
114.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PaH7
H
7.00 · 70.0%
Pa
1.00 · 10.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.2635
eV/atom
Corrected total energy
-36.7470
eV
Raw total energy
-36.7470
eV

Electronic Structure

Indirect band gap
1.5304
eV
Direct band gap
1.6608
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_879_spg42

Decomposition

RbH7 PaH3 RbH

Computed at

2023-12-02 08:45:25

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: agm006201859).

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 agm006201859
data_agm006201859
_cell_length_a     7.65695
_cell_length_b     6.72284
_cell_length_c     6.70849
_cell_angle_alpha  117.85981
_cell_angle_beta   29.10686
_cell_angle_gamma  114.17735
_cell_volume       148.51115
_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
  H1 H 0.97518 0.73307 0.32203 1.00000
  H2 H 0.97170 0.12389 0.71633 1.00000
  H3 H 0.47561 0.43231 0.70210 1.00000
  H4 H 0.97249 0.12237 0.05407 1.00000
  H5 H 0.47411 0.61237 0.52171 1.00000
  H6 H 0.47211 0.26054 0.35331 1.00000
  H7 H 0.97202 0.46203 0.71406 1.00000
  Pa1 Pa 0.97373 0.42195 0.01266 1.00000
  Rb1 Rb 0.47272 0.10145 0.87868 1.00000
  Rb2 Rb 0.47272 0.78740 0.19322 1.00000
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