Navigation

HEAS Data Platform · Materials Science Database

LiThPt

Alexandria ALEX

Alex-ID: agm069979741 · Space group: I4/mmm (#139)

Basic Information

Formula
LiThPt
Alex-ID
agm069979741
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.89
ų
Cell a
8.7550
Å
Cell b
8.7550
Å
Cell c
8.7550
Å
α angle
153.13
°
β angle
153.13
°
γ angle
38.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiThPt
Li
2.00 · 33.3%
Th
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.7782
eV/atom
Corrected total energy
-35.5179
eV
Raw total energy
-35.5179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.0289
Total magnetisation
0.3363
μB

Additional Information

Prototype ID

ABC_7604_spg2

Decomposition

LiThPt

Computed at

2025-01-21 03:38:03

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: agm069979741).

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 agm069979741
data_agm069979741
_cell_length_a     8.75504
_cell_length_b     8.75504
_cell_length_c     8.75504
_cell_angle_alpha  153.12748
_cell_angle_beta   153.12748
_cell_angle_gamma  38.36905
_cell_volume       136.88526
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.33315 0.33315 0.00000 1.00000
  Th2 Th 0.66685 0.66685 1.00000 1.00000
  Pt1 Pt 0.85574 0.85574 0.00000 1.00000
  Pt2 Pt 0.14426 0.14426 0.00000 1.00000
Get direct link