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LiTh2Ga3Ni4

Alexandria ALEX

Alex-ID: agm004530886 · Space group: P-4m2 (#115)

Basic Information

Formula
LiTh2Ga3Ni4
Alex-ID
agm004530886
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
170.57
ų
Cell a
3.9984
Å
Cell b
3.9984
Å
Cell c
10.6691
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTh2Ga3Ni4
Li
1.00 · 10.0%
Th
2.00 · 20.0%
Ga
3.00 · 30.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.4730
eV/atom
Corrected total energy
-53.7124
eV
Raw total energy
-53.7124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0819
eV
DOS at Fermi level
7.5935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

ThGaNi4 ThGa2Ni Li2Ga ThGaNi

Computed at

2022-06-21 08:14:47.798665

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: agm004530886).

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 agm004530886
data_agm004530886
_cell_length_a     3.99844
_cell_length_b     3.99844
_cell_length_c     10.66912
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.57328
_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 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.24813 1.00000
  Th2 Th 0.00000 0.50000 0.75187 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.87755 1.00000
  Ga3 Ga 0.00000 0.50000 0.12245 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.64763 1.00000
  Ni4 Ni 0.00000 0.50000 0.35237 1.00000
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