Navigation

HEAS Data Platform · Materials Science Database

Pr2Al2H5

Alexandria ALEX

Alex-ID: agm006457908 · Space group: Ima2 (#46)

Basic Information

Formula
Pr2Al2H5
Alex-ID
agm006457908
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
247.30
ų
Cell a
7.8599
Å
Cell b
7.8599
Å
Cell c
7.8599
Å
α angle
143.85
°
β angle
118.33
°
γ angle
73.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Al2H5
Pr
4.00 · 22.2%
Al
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2530
eV/atom
Formation energy
-0.2870
eV/atom
Corrected total energy
-71.6808
eV
Raw total energy
-71.6808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0467
eV
DOS at Fermi level
4.4794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_685_spg1

Decomposition

PrH3 PrAl3 Al

Computed at

2024-02-27 21:20:40.854159

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: agm006457908).

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 agm006457908
data_agm006457908
_cell_length_a     7.85992
_cell_length_b     7.85992
_cell_length_c     7.85992
_cell_angle_alpha  143.85181
_cell_angle_beta   118.32762
_cell_angle_gamma  73.62000
_cell_volume       247.29665
_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 0.10331 0.00000 0.10331 1.00000
  Pr2 Pr 0.60331 0.50000 0.10331 1.00000
  Pr3 Pr 0.03994 0.24198 0.78193 1.00000
  Pr4 Pr 0.53994 0.75802 0.79796 1.00000
  Al1 Al 0.56338 0.12195 0.44585 1.00000
  Al2 Al 0.32390 0.87805 0.44143 1.00000
  Al3 Al 0.06338 0.61753 0.44143 1.00000
  Al4 Al 0.82390 0.38247 0.44585 1.00000
  H1 H 0.27167 0.58246 0.02783 1.00000
  H2 H 0.44537 0.41754 0.68921 1.00000
  H3 H 0.77167 0.74384 0.68921 1.00000
  H4 H 0.94537 0.25616 0.02783 1.00000
  H5 H 0.23792 0.93197 0.84157 1.00000
  H6 H 0.90960 0.06803 0.30595 1.00000
  H7 H 0.73792 0.89635 0.30595 1.00000
  H8 H 0.40960 0.10365 0.84157 1.00000
  H9 H 0.76891 0.42125 0.69016 1.00000
  H10 H 0.26891 0.57875 0.34767 1.00000
Get direct link