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Li3TbGe2

Alexandria ALEX

Alex-ID: agm005831473 · Space group: C2/m (#12)

Basic Information

Formula
Li3TbGe2
Alex-ID
agm005831473
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.98
ų
Cell a
4.2532
Å
Cell b
7.6069
Å
Cell c
8.3484
Å
α angle
59.79
°
β angle
75.24
°
γ angle
73.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3TbGe2
Li
6.00 · 50.0%
Tb
2.00 · 16.7%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.4975
eV/atom
Corrected total energy
-45.1875
eV
Raw total energy
-45.1875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0601
eV
DOS at Fermi level
3.8518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Li4Tb3Ge4 Li8Tb7Ge10 Li8Ge3

Computed at

2023-08-22 09:05:02.923729

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: agm005831473).

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 agm005831473
data_agm005831473
_cell_length_a     4.25316
_cell_length_b     7.60686
_cell_length_c     8.34838
_cell_angle_alpha  59.78979
_cell_angle_beta   75.24244
_cell_angle_gamma  73.76601
_cell_volume       221.97912
_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 0.69247 0.08937 0.52570 1.00000
  Li2 Li 0.04260 0.28649 0.62830 1.00000
  Li3 Li 0.40090 0.50574 0.69247 1.00000
  Li4 Li 0.59910 0.49426 0.30753 1.00000
  Li5 Li 0.95740 0.71351 0.37170 1.00000
  Li6 Li 0.30753 0.91063 0.47430 1.00000
  Tb1 Tb 0.14841 0.75787 0.94531 1.00000
  Tb2 Tb 0.85159 0.24213 0.05469 1.00000
  Ge1 Ge 0.52636 0.11362 0.83364 1.00000
  Ge2 Ge 0.47364 0.88638 0.16636 1.00000
  Ge3 Ge 0.19677 0.32566 0.28079 1.00000
  Ge4 Ge 0.80323 0.67434 0.71921 1.00000
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