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Li4Pm3GeO8

Alexandria ALEX

Alex-ID: agm004710596 · Space group: R-3m (#166)

Basic Information

Formula
Li4Pm3GeO8
Alex-ID
agm004710596
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.96
ų
Cell a
6.8173
Å
Cell b
6.4505
Å
Cell c
6.8068
Å
α angle
121.97
°
β angle
120.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Pm3GeO8
Li
4.00 · 25.0%
Pm
3.00 · 18.8%
Ge
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2978
eV/atom
Formation energy
-2.6638
eV/atom
Corrected total energy
-108.8108
eV
Raw total energy
-103.1925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Li4GeO4 Li2O Pm2O3 Ge

Computed at

2023-02-04 15:07:47.182300

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: agm004710596).

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 agm004710596
data_agm004710596
_cell_length_a     6.81729
_cell_length_b     6.45048
_cell_length_c     6.80683
_cell_angle_alpha  121.97277
_cell_angle_beta   120.05082
_cell_angle_gamma  90.00000
_cell_volume       204.95682
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  O1 O 0.23254 0.73504 0.00381 1.00000
  O2 O 0.23350 0.73614 0.46700 1.00000
  O3 O 0.25238 0.25865 0.50475 1.00000
  O4 O 0.77126 0.73504 0.00381 1.00000
  O5 O 0.22874 0.26496 0.99619 1.00000
  O6 O 0.74762 0.74135 0.49525 1.00000
  O7 O 0.76650 0.26386 0.53300 1.00000
  O8 O 0.76746 0.26496 0.99619 1.00000
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