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LiPm6Al5

Alexandria ALEX

Alex-ID: agm006108596 · Space group: Cmmm (#65)

Basic Information

Formula
LiPm6Al5
Alex-ID
agm006108596
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
306.91
ų
Cell a
5.2616
Å
Cell b
7.3877
Å
Cell c
8.3225
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm6Al5
Pm
6.00 · 50.0%
Al
5.00 · 41.7%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.3210
eV/atom
Corrected total energy
-52.9969
eV
Raw total energy
-52.9969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
8.2371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PmAl Li Pm

Computed at

2023-08-30 18:27:06.323501

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: agm006108596).

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 agm006108596
data_agm006108596
_cell_length_a     5.26156
_cell_length_b     7.38765
_cell_length_c     8.32246
_cell_angle_alpha  89.99961
_cell_angle_beta   71.57237
_cell_angle_gamma  89.99878
_cell_volume       306.91105
_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
  Pm1 Pm 0.83197 0.75106 0.33607 1.00000
  Pm2 Pm 0.83197 0.24894 0.33607 1.00000
  Pm3 Pm 0.50000 0.25251 1.00000 1.00000
  Pm4 Pm 0.50000 0.74749 0.00000 1.00000
  Pm5 Pm 0.16803 0.75106 0.66393 1.00000
  Pm6 Pm 0.16803 0.24894 0.66393 1.00000
  Al1 Al 0.66624 0.50000 0.66752 1.00000
  Al2 Al 0.33931 1.00000 0.32139 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.66069 0.00000 0.67861 1.00000
  Al5 Al 0.33376 0.50000 0.33248 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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