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Li2PaH6

Alexandria ALEX

Alex-ID: agm078909010 · Space group: P1 (#1)

Basic Information

Formula
Li2PaH6
Alex-ID
agm078909010
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.45
ų
Cell a
3.5686
Å
Cell b
5.1525
Å
Cell c
8.1824
Å
α angle
89.81
°
β angle
89.65
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PaH6
Li
4.00 · 22.2%
Pa
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-0.3644
eV/atom
Corrected total energy
-72.0893
eV
Raw total energy
-72.0893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
6.5987
Total magnetisation
1.9315
μB

Additional Information

Prototype ID

AB2C6_6458_spg1

Decomposition

PaH4 LiH

Computed at

2025-05-27 02:39:07

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: agm078909010).

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 agm078909010
data_agm078909010
_cell_length_a     3.56856
_cell_length_b     5.15252
_cell_length_c     8.18242
_cell_angle_alpha  89.81138
_cell_angle_beta   89.65060
_cell_angle_gamma  90.15725
_cell_volume       150.44662
_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
  Li1 Li 0.52171 0.02877 0.33089 1.00000
  Li2 Li 0.53456 0.00231 0.66851 1.00000
  Li3 Li 0.58622 0.54015 0.84831 1.00000
  Li4 Li 0.49412 0.55229 0.15076 1.00000
  Pa1 Pa 0.02826 0.03175 0.00058 1.00000
  Pa2 Pa 0.02538 0.51610 0.49930 1.00000
  H1 H 0.03374 0.24743 0.25810 1.00000
  H2 H 0.02113 0.79793 0.72848 1.00000
  H3 H 0.52875 0.89973 0.87869 1.00000
  H4 H 0.03166 0.78429 0.26307 1.00000
  H5 H 0.52176 0.52929 0.64462 1.00000
  H6 H 0.02739 0.58509 0.00006 1.00000
  H7 H 0.52866 0.49942 0.35351 1.00000
  H8 H 0.00858 0.26418 0.74852 1.00000
  H9 H 0.52910 0.28141 0.00202 1.00000
  H10 H 0.52725 0.90950 0.12573 1.00000
  H11 H 0.52736 0.79205 0.49140 1.00000
  H12 H 0.52436 0.23830 0.50745 1.00000
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