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PaAl2H8Rh

Alexandria ALEX

Alex-ID: agm007227475 · Space group: P-1 (#2)

Basic Information

Formula
PaAl2H8Rh
Alex-ID
agm007227475
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.17
ų
Cell a
4.2471
Å
Cell b
4.3561
Å
Cell c
5.6921
Å
α angle
85.86
°
β angle
82.66
°
γ angle
88.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAl2H8Rh
Pa
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
-0.2060
eV/atom
Corrected total energy
-52.7317
eV
Raw total energy
-52.7317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
4.4513
Total magnetisation
0.4390
μB

Additional Information

Prototype ID

ABC2D8_940_spg2

Decomposition

AlH9 PaH4 AlH3 AlRh

Computed at

2024-10-22 09:41:12.317829

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: agm007227475).

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 agm007227475
data_agm007227475
_cell_length_a     4.24711
_cell_length_b     4.35615
_cell_length_c     5.69211
_cell_angle_alpha  85.86223
_cell_angle_beta   82.65524
_cell_angle_gamma  88.83509
_cell_volume       104.16704
_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 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.54229 0.94328 0.75900 1.00000
  Al2 Al 0.45771 0.05672 0.24100 1.00000
  H1 H 0.35738 0.45799 0.21021 1.00000
  H2 H 0.18931 0.28711 0.83565 1.00000
  H3 H 0.84267 0.28682 0.16345 1.00000
  H4 H 0.64262 0.54201 0.78979 1.00000
  H5 H 0.81069 0.71289 0.16435 1.00000
  H6 H 0.15733 0.71318 0.83655 1.00000
  H7 H 0.49647 0.73060 0.47596 1.00000
  H8 H 0.50353 0.26940 0.52404 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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