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Li2Th(CuGe)2

Alexandria ALEX

Alex-ID: agm024236891 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Th(CuGe)2
Alex-ID
agm024236891
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
122.60
ų
Cell a
8.2565
Å
Cell b
8.2565
Å
Cell c
8.2565
Å
α angle
29.73
°
β angle
29.73
°
γ angle
29.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Th(CuGe)2
Li
2.00 · 28.6%
Th
1.00 · 14.3%
Cu
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4436
eV/atom
Corrected total energy
-31.9095
eV
Raw total energy
-31.9095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0725
eV
DOS at Fermi level
2.0707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Li2Th(CuGe)2

Computed at

2024-12-11 00:59:50

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: agm024236891).

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 agm024236891
data_agm024236891
_cell_length_a     8.25649
_cell_length_b     8.25649
_cell_length_c     8.25649
_cell_angle_alpha  29.73458
_cell_angle_beta   29.73458
_cell_angle_gamma  29.73458
_cell_volume       122.59580
_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 0.85988 0.85988 0.85988 1.00000
  Li2 Li 0.14012 0.14012 0.14012 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.42431 0.42431 0.42431 1.00000
  Cu2 Cu 0.57569 0.57569 0.57569 1.00000
  Ge1 Ge 0.25363 0.25363 0.25363 1.00000
  Ge2 Ge 0.74637 0.74637 0.74637 1.00000
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