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Li3PrAl2

Alexandria ALEX

Alex-ID: agm071862047 · Space group: P6/mmm (#191)

Basic Information

Formula
Li3PrAl2
Alex-ID
agm071862047
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
123.60
ų
Cell a
5.4881
Å
Cell b
5.4881
Å
Cell c
4.7384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3PrAl2
Li
3.00 · 50.0%
Pr
1.00 · 16.7%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1429
eV/atom
Formation energy
-0.1017
eV/atom
Corrected total energy
-18.6268
eV
Raw total energy
-18.6268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.5719
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

PrAl2 Li

Computed at

2024-09-13 13:52:40.498153

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: agm071862047).

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 agm071862047
data_agm071862047
_cell_length_a     5.48812
_cell_length_b     5.48812
_cell_length_c     4.73836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       123.59657
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.33333 0.66667 0.00000 1.00000
  Al2 Al 0.66667 0.33333 0.00000 1.00000
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