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LiThTcGe2

Alexandria ALEX

Alex-ID: agm005016766 · Space group: I-4m2 (#119)

Basic Information

Formula
LiThTcGe2
Alex-ID
agm005016766
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
94.08
ų
Cell a
4.1519
Å
Cell b
4.1519
Å
Cell c
6.1970
Å
α angle
109.57
°
β angle
109.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiThTcGe2
Li
1.00 · 20.0%
Th
1.00 · 20.0%
Tc
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.4139
eV/atom
Corrected total energy
-31.0065
eV
Raw total energy
-31.0065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
5.3459
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Li4Th3Ge4 Th2Tc3Ge5 Li8Ge3 Th(Tc2Ge)2

Computed at

2022-07-04 12:06:18.721659

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: agm005016766).

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 agm005016766
data_agm005016766
_cell_length_a     4.15194
_cell_length_b     4.15194
_cell_length_c     6.19697
_cell_angle_alpha  109.57239
_cell_angle_beta   109.57239
_cell_angle_gamma  90.00000
_cell_volume       94.07799
_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 0.25000 0.75000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.62206 0.62206 0.24412 1.00000
  Ge2 Ge 0.37794 0.37794 0.75588 1.00000
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