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Pa2AlH10

Alexandria ALEX

Alex-ID: agm098300758 · Space group: Cm (#8)

Basic Information

Formula
Pa2AlH10
Alex-ID
agm098300758
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
103.49
ų
Cell a
4.1200
Å
Cell b
6.5178
Å
Cell c
6.5166
Å
α angle
40.06
°
β angle
68.24
°
γ angle
68.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2AlH10
Pa
2.00 · 15.4%
Al
1.00 · 7.7%
H
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.2972
eV/atom
Corrected total energy
-59.0036
eV
Raw total energy
-59.0036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.1521
Total magnetisation
1.3728
μB

Additional Information

Prototype ID

AB2C10_324_spg8

Decomposition

PaH4 AlH3 PaH3

Computed at

2025-04-28 14:19:18

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: agm098300758).

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 agm098300758
data_agm098300758
_cell_length_a     4.12002
_cell_length_b     6.51783
_cell_length_c     6.51657
_cell_angle_alpha  40.06005
_cell_angle_beta   68.24077
_cell_angle_gamma  68.24428
_cell_volume       103.48767
_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 0.31554 0.65373 0.65366 1.00000
  Pa2 Pa 0.69735 0.34042 0.34055 1.00000
  Al1 Al 0.95335 0.03986 0.03981 1.00000
  H1 H 0.22593 0.08499 0.55320 1.00000
  H2 H 0.78703 0.90885 0.43702 1.00000
  H3 H 0.22595 0.55298 0.08518 1.00000
  H4 H 0.78702 0.43706 0.90879 1.00000
  H5 H 0.72615 0.72397 0.27303 1.00000
  H6 H 0.27607 0.27341 0.72386 1.00000
  H7 H 0.72517 0.27227 0.72481 1.00000
  H8 H 0.27702 0.72479 0.27237 1.00000
  H9 H 0.19971 0.16814 0.16806 1.00000
  H10 H 0.80372 0.81952 0.81966 1.00000
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