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Li6PmGe4

Alexandria ALEX

Alex-ID: agm003661244 · Space group: P-6m2 (#187)

Basic Information

Formula
Li6PmGe4
Alex-ID
agm003661244
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
188.94
ų
Cell a
4.3398
Å
Cell b
7.0902
Å
Cell c
7.0902
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6PmGe4
Li
6.00 · 54.5%
Pm
1.00 · 9.1%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
-0.3374
eV/atom
Corrected total energy
-38.4146
eV
Raw total energy
-38.4146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Li5Ge2 LiPmGe2

Computed at

2022-04-08 11:37:42.224734

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: agm003661244).

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 agm003661244
data_agm003661244
_cell_length_a     4.33977
_cell_length_b     7.09025
_cell_length_c     7.09025
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.93842
_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 0.53507 0.07014 1.00000
  Li2 Li 0.50000 0.57496 0.78748 1.00000
  Li3 Li 0.00000 0.53507 0.46493 1.00000
  Li4 Li 0.00000 0.92986 0.46493 1.00000
  Li5 Li 0.50000 0.21252 0.78748 1.00000
  Li6 Li 0.50000 0.21252 0.42504 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.79339 0.58678 1.00000
  Ge2 Ge 0.50000 0.41322 0.20661 1.00000
  Ge3 Ge 0.50000 0.79339 0.20661 1.00000
  Ge4 Ge 0.00000 0.33333 0.66667 1.00000
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