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Li3ThPt2

Alexandria ALEX

Alex-ID: agm005698424 · Space group: C2/m (#12)

Basic Information

Formula
Li3ThPt2
Alex-ID
agm005698424
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.78
ų
Cell a
4.0480
Å
Cell b
7.4950
Å
Cell c
8.4227
Å
α angle
117.10
°
β angle
90.00
°
γ angle
105.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3ThPt2
Li
6.00 · 50.0%
Th
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.6915
eV/atom
Corrected total energy
-58.9775
eV
Raw total energy
-58.9775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
5.7191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_865_spg12

Decomposition

Li3ThPt2

Computed at

2023-08-22 09:34:16.183861

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: agm005698424).

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 agm005698424
data_agm005698424
_cell_length_a     4.04803
_cell_length_b     7.49503
_cell_length_c     8.42265
_cell_angle_alpha  117.09575
_cell_angle_beta   90.00000
_cell_angle_gamma  105.66709
_cell_volume       216.77790
_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 0.29342 0.58684 0.47953 1.00000
  Li2 Li 0.93506 0.87013 0.59607 1.00000
  Li3 Li 0.58692 0.17384 0.67586 1.00000
  Li4 Li 0.41308 0.82616 0.32414 1.00000
  Li5 Li 0.06494 0.12987 0.40393 1.00000
  Li6 Li 0.70658 0.41316 0.52047 1.00000
  Th1 Th 0.86658 0.73316 0.98067 1.00000
  Th2 Th 0.13342 0.26684 0.01933 1.00000
  Pt1 Pt 0.45721 0.91441 0.81066 1.00000
  Pt2 Pt 0.54279 0.08559 0.18934 1.00000
  Pt3 Pt 0.78021 0.56042 0.24863 1.00000
  Pt4 Pt 0.21979 0.43958 0.75137 1.00000
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