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PaAl(H4Ru)2

Alexandria ALEX

Alex-ID: agm007478327 · Space group: C2/m (#12)

Basic Information

Formula
PaAl(H4Ru)2
Alex-ID
agm007478327
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.12
ų
Cell a
4.4047
Å
Cell b
4.4047
Å
Cell c
6.3032
Å
α angle
70.10
°
β angle
70.10
°
γ angle
57.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAl(H4Ru)2
Pa
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.2606
eV/atom
Corrected total energy
-60.8415
eV
Raw total energy
-60.8415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
6.6000
Total magnetisation
1.0562
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

PaAl(H3Ru)2 AlH3Ru PaH6Ru

Computed at

2024-10-22 02:00:53.158872

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: agm007478327).

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 agm007478327
data_agm007478327
_cell_length_a     4.40470
_cell_length_b     4.40470
_cell_length_c     6.30320
_cell_angle_alpha  70.10285
_cell_angle_beta   70.10285
_cell_angle_gamma  57.57486
_cell_volume       95.12403
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.05626 0.05626 0.32762 1.00000
  H2 H 0.29184 0.29184 0.87210 1.00000
  H3 H 0.94374 0.94374 0.67238 1.00000
  H4 H 0.70816 0.70816 0.12790 1.00000
  H5 H 0.41479 0.94304 0.67550 1.00000
  H6 H 0.58521 0.05696 0.32450 1.00000
  H7 H 0.94304 0.41479 0.67550 1.00000
  H8 H 0.05696 0.58521 0.32450 1.00000
  Ru1 Ru 0.70945 0.70945 0.86254 1.00000
  Ru2 Ru 0.29055 0.29055 0.13746 1.00000
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