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Li3Tm3GeO8

Alexandria ALEX

Alex-ID: agm004680682 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3Tm3GeO8
Alex-ID
agm004680682
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.01
ų
Cell a
6.4915
Å
Cell b
6.4913
Å
Cell c
6.1955
Å
α angle
121.60
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Tm3GeO8
Li
3.00 · 20.0%
Tm
3.00 · 20.0%
Ge
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
-3.0449
eV/atom
Corrected total energy
-109.1126
eV
Raw total energy
-103.4943
eV

Electronic Structure

Indirect band gap
2.5304
eV
Direct band gap
2.7116
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Li4GeO4 Li2GeO3 Tm2O3

Computed at

2023-02-08 17:55:20.095209

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: agm004680682).

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 agm004680682
data_agm004680682
_cell_length_a     6.49151
_cell_length_b     6.49133
_cell_length_c     6.19546
_cell_angle_alpha  121.59970
_cell_angle_beta   89.99959
_cell_angle_gamma  120.00156
_cell_volume       180.00876
_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
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  O1 O 0.25708 0.51417 0.27134 1.00000
  O2 O 0.74292 0.48583 0.72866 1.00000
  O3 O 0.77983 0.55966 0.27963 1.00000
  O4 O 0.22017 0.44034 0.72037 1.00000
  O5 O 0.77982 0.99973 0.27962 1.00000
  O6 O 0.22018 0.00027 0.72038 1.00000
  O7 O 0.21990 0.99973 0.27962 1.00000
  O8 O 0.78010 0.00027 0.72038 1.00000
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