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Li(Pm2Ge)2

Alexandria ALEX

Alex-ID: agm003445926 · Space group: R-3m (#166)

Basic Information

Formula
Li(Pm2Ge)2
Alex-ID
agm003445926
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.21
ų
Cell a
5.0698
Å
Cell b
5.0698
Å
Cell c
9.2027
Å
α angle
74.01
°
β angle
74.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Pm2Ge)2
Li
1.00 · 14.3%
Pm
4.00 · 57.1%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
-0.3952
eV/atom
Corrected total energy
-32.9171
eV
Raw total energy
-32.9171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_152_spg166

Decomposition

Pm5Ge3 LiPmGe Pm

Computed at

2022-02-17 22:27:49.340327

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: agm003445926).

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 agm003445926
data_agm003445926
_cell_length_a     5.06982
_cell_length_b     5.06982
_cell_length_c     9.20268
_cell_angle_alpha  74.01097
_cell_angle_beta   74.01097
_cell_angle_gamma  60.00000
_cell_volume       194.20898
_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 0.00000 0.00000 1.00000
  Pm1 Pm 0.37772 0.37772 0.86685 1.00000
  Pm2 Pm 0.21031 0.21031 0.36907 1.00000
  Pm3 Pm 0.78969 0.78969 0.63093 1.00000
  Pm4 Pm 0.62228 0.62228 0.13315 1.00000
  Ge1 Ge 0.09336 0.09336 0.71991 1.00000
  Ge2 Ge 0.90664 0.90664 0.28009 1.00000
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