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LiPm(AlH3)2

Alexandria ALEX

Alex-ID: agm007463385 · Space group: C2/c (#15)

Basic Information

Formula
LiPm(AlH3)2
Alex-ID
agm007463385
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
200.07
ų
Cell a
6.0307
Å
Cell b
6.0307
Å
Cell c
5.8675
Å
α angle
77.78
°
β angle
77.78
°
γ angle
97.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm(AlH3)2
Li
2.00 · 10.0%
Pm
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-0.2609
eV/atom
Corrected total energy
-72.4068
eV
Raw total energy
-72.4068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
3.0586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Li3AlH6 PmH3 Al AlH3

Computed at

2024-10-14 12:51:32.024898

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: agm007463385).

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 agm007463385
data_agm007463385
_cell_length_a     6.03074
_cell_length_b     6.03074
_cell_length_c     5.86745
_cell_angle_alpha  77.77690
_cell_angle_beta   77.77690
_cell_angle_gamma  97.92226
_cell_volume       200.07146
_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 0.42518 0.57482 0.25000 1.00000
  Li2 Li 0.57482 0.42518 0.75000 1.00000
  Pm1 Pm 0.82716 0.17284 0.25000 1.00000
  Pm2 Pm 0.17284 0.82716 0.75000 1.00000
  Al1 Al 0.03615 0.33089 0.67301 1.00000
  Al2 Al 0.66911 0.96385 0.82699 1.00000
  Al3 Al 0.96385 0.66911 0.32699 1.00000
  Al4 Al 0.33089 0.03615 0.17301 1.00000
  H1 H 0.47071 0.89453 0.37932 1.00000
  H2 H 0.10547 0.52929 0.12068 1.00000
  H3 H 0.52929 0.10547 0.62068 1.00000
  H4 H 0.89453 0.47071 0.87932 1.00000
  H5 H 0.16263 0.14623 0.43389 1.00000
  H6 H 0.85377 0.83737 0.06611 1.00000
  H7 H 0.83737 0.85377 0.56611 1.00000
  H8 H 0.14623 0.16263 0.93389 1.00000
  H9 H 0.50431 0.30516 0.13045 1.00000
  H10 H 0.69484 0.49569 0.36955 1.00000
  H11 H 0.49569 0.69484 0.86955 1.00000
  H12 H 0.30516 0.50431 0.63045 1.00000
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