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LiPrGe

Alexandria ALEX

Alex-ID: agm003267697 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
LiPrGe
Alex-ID
agm003267697
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
206.72
ų
Cell a
7.3592
Å
Cell b
7.3592
Å
Cell c
4.4076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPrGe
Li
3.00 · 33.3%
Pr
3.00 · 33.3%
Ge
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6727
eV/atom
Corrected total energy
-39.9996
eV
Raw total energy
-39.9996
eV

Electronic Structure

Indirect band gap
0.0252
eV
Direct band gap
0.0417
eV
DOS at Fermi level
1.2706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

LiPrGe

Computed at

2021-12-03 13:18:30.003680

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: agm003267697).

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 agm003267697
data_agm003267697
_cell_length_a     7.35917
_cell_length_b     7.35917
_cell_length_c     4.40762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       206.72481
_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 0.76714 0.76714 0.50000 1.00000
  Li2 Li 0.23286 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.23286 0.50000 1.00000
  Pr1 Pr 0.00000 0.58129 0.00000 1.00000
  Pr2 Pr 0.41871 0.41871 0.00000 1.00000
  Pr3 Pr 0.58129 0.00000 0.00000 1.00000
  Ge1 Ge 0.33333 0.66667 0.50000 1.00000
  Ge2 Ge 0.66667 0.33333 0.50000 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
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