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Pr2PaH8

Alexandria ALEX

Alex-ID: agm006613751 · Space group: Immm (#71)

Basic Information

Formula
Pr2PaH8
Alex-ID
agm006613751
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
117.67
ų
Cell a
6.4964
Å
Cell b
6.4964
Å
Cell c
3.6261
Å
α angle
73.95
°
β angle
73.95
°
γ angle
53.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2PaH8
Pr
2.00 · 18.2%
Pa
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.5462
eV/atom
Corrected total energy
-50.9924
eV
Raw total energy
-50.9924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
6.7456
Total magnetisation
1.1349
μB

Additional Information

Prototype ID

AB2C8_987_spg71

Decomposition

Pr4H9 PrH3 PaH3

Computed at

2024-08-14 09:31:20.131287

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: agm006613751).

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 agm006613751
data_agm006613751
_cell_length_a     6.49645
_cell_length_b     6.49645
_cell_length_c     3.62613
_cell_angle_alpha  73.95200
_cell_angle_beta   73.95200
_cell_angle_gamma  53.98104
_cell_volume       117.67240
_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
  Pr1 Pr 0.66674 0.66674 0.33404 1.00000
  Pr2 Pr 0.33326 0.33326 0.66596 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  H1 H 0.90942 0.40525 0.84356 1.00000
  H2 H 0.59475 0.09058 0.15644 1.00000
  H3 H 0.14615 0.14615 0.35537 1.00000
  H4 H 0.25033 0.74967 0.50000 1.00000
  H5 H 0.85385 0.85385 0.64463 1.00000
  H6 H 0.40525 0.90942 0.84356 1.00000
  H7 H 0.09058 0.59475 0.15644 1.00000
  H8 H 0.74967 0.25033 0.50000 1.00000
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