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Li4PrGe4

Alexandria ALEX

Alex-ID: agm003595239 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Li4PrGe4
Alex-ID
agm003595239
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
332.73
ų
Cell a
6.1686
Å
Cell b
6.1686
Å
Cell c
8.7443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4PrGe4
Li
8.00 · 44.4%
Pr
2.00 · 11.1%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.3778
eV/atom
Corrected total energy
-68.6180
eV
Raw total energy
-68.6180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_204_spg137

Decomposition

Li2Ge LiPrGe2 LiGe

Computed at

2022-04-04 22:03:28.974693

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: agm003595239).

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 agm003595239
data_agm003595239
_cell_length_a     6.16856
_cell_length_b     6.16856
_cell_length_c     8.74433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.73229
_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 0.24313 0.50000 0.90533 1.00000
  Li2 Li 0.75687 0.50000 0.90533 1.00000
  Li3 Li 0.50000 0.75687 0.09467 1.00000
  Li4 Li 0.50000 0.24313 0.09467 1.00000
  Li5 Li 0.00000 0.74313 0.40533 1.00000
  Li6 Li 0.00000 0.25687 0.40533 1.00000
  Li7 Li 0.25687 0.00000 0.59467 1.00000
  Li8 Li 0.74313 0.00000 0.59467 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.79938 0.79590 1.00000
  Ge2 Ge 0.50000 0.20062 0.79590 1.00000
  Ge3 Ge 0.79938 0.50000 0.20410 1.00000
  Ge4 Ge 0.20062 0.50000 0.20410 1.00000
  Ge5 Ge 0.29938 0.00000 0.29590 1.00000
  Ge6 Ge 0.70062 0.00000 0.29590 1.00000
  Ge7 Ge 0.00000 0.29938 0.70410 1.00000
  Ge8 Ge 0.00000 0.70062 0.70410 1.00000
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