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PrAl2NiH8

Alexandria ALEX

Alex-ID: agm007166503 · Space group: R-3 (#148)

Basic Information

Formula
PrAl2NiH8
Alex-ID
agm007166503
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
105.72
ų
Cell a
6.6782
Å
Cell b
6.6782
Å
Cell c
6.6782
Å
α angle
38.92
°
β angle
38.92
°
γ angle
38.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAl2NiH8
Pr
1.00 · 8.3%
Al
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2682
eV/atom
Formation energy
-0.1040
eV/atom
Corrected total energy
-45.2251
eV
Raw total energy
-45.2251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

AlH9 PrAlH6 Pr(NiH3)2 AlNi

Computed at

2024-08-07 23:05:38.674347

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: agm007166503).

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 agm007166503
data_agm007166503
_cell_length_a     6.67823
_cell_length_b     6.67823
_cell_length_c     6.67823
_cell_angle_alpha  38.92466
_cell_angle_beta   38.92466
_cell_angle_gamma  38.92466
_cell_volume       105.72207
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.27993 0.27993 0.27993 1.00000
  Al2 Al 0.72007 0.72007 0.72007 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.18301 0.18301 0.18301 1.00000
  H2 H 0.88143 0.29323 0.66452 1.00000
  H3 H 0.81699 0.81699 0.81699 1.00000
  H4 H 0.29323 0.66452 0.88143 1.00000
  H5 H 0.70677 0.33548 0.11857 1.00000
  H6 H 0.66452 0.88143 0.29323 1.00000
  H7 H 0.33548 0.11857 0.70677 1.00000
  H8 H 0.11857 0.70677 0.33548 1.00000
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