Navigation

HEAS Data Platform · Materials Science Database

Li2Pa3Al7

Alexandria ALEX

Alex-ID: agm101489802 · Space group: R-3m (#166)

Basic Information

Formula
Li2Pa3Al7
Alex-ID
agm101489802
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.17
ų
Cell a
9.0732
Å
Cell b
9.0732
Å
Cell c
9.0732
Å
α angle
35.42
°
β angle
35.42
°
γ angle
35.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pa3Al7
Li
2.00 · 16.7%
Pa
3.00 · 25.0%
Al
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.1975
eV/atom
Corrected total energy
-60.9123
eV
Raw total energy
-60.9123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
14.3853
Total magnetisation
2.0526
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Li2Al PaAl2

Computed at

2025-05-16 20:13:47

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: agm101489802).

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 agm101489802
data_agm101489802
_cell_length_a     9.07324
_cell_length_b     9.07324
_cell_length_c     9.07324
_cell_angle_alpha  35.41941
_cell_angle_beta   35.41941
_cell_angle_gamma  35.41941
_cell_volume       224.17476
_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 0.66468 0.66468 0.66468 1.00000
  Li2 Li 0.33532 0.33532 0.33532 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.85837 0.85837 0.85837 1.00000
  Pa3 Pa 0.14163 0.14163 0.14163 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.41628 0.41628 0.92554 1.00000
  Al3 Al 0.92554 0.41628 0.41628 1.00000
  Al4 Al 0.41628 0.92554 0.41628 1.00000
  Al5 Al 0.58372 0.58372 0.07446 1.00000
  Al6 Al 0.58372 0.07446 0.58372 1.00000
  Al7 Al 0.07446 0.58372 0.58372 1.00000
Get direct link