Navigation

HEAS Data Platform · Materials Science Database

Pa2Al2H5

Alexandria ALEX

Alex-ID: agm007044397 · Space group: P-1 (#2)

Basic Information

Formula
Pa2Al2H5
Alex-ID
agm007044397
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
100.96
ų
Cell a
4.0186
Å
Cell b
7.5096
Å
Cell c
4.4747
Å
α angle
52.48
°
β angle
90.85
°
γ angle
105.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Al2H5
H
5.00 · 55.6%
Pa
2.00 · 22.2%
Al
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-0.2567
eV/atom
Corrected total energy
-44.9973
eV
Raw total energy
-44.9973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_366_spg12

Decomposition

PaAl4 Al PaH3

Computed at

2024-01-03 07:20:18.214324

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: agm007044397).

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 agm007044397
data_agm007044397
_cell_length_a     4.01855
_cell_length_b     7.50962
_cell_length_c     4.47474
_cell_angle_alpha  52.47746
_cell_angle_beta   90.85163
_cell_angle_gamma  105.87277
_cell_volume       100.95878
_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 0.24377 0.48458 0.26076 1.00000
  H2 H 0.75623 0.51542 0.73924 1.00000
  H3 H 0.08687 0.09994 0.56416 1.00000
  H4 H 0.91313 0.90006 0.43584 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.14860 0.29900 0.96013 1.00000
  Pa2 Pa 0.85140 0.70100 0.03987 1.00000
  Al1 Al 0.42629 0.86383 0.38536 1.00000
  Al2 Al 0.57371 0.13617 0.61464 1.00000
Get direct link