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La2ThPt3

Alexandria ALEX

Alex-ID: agm035490908 · Space group: I4/mmm (#139)

Basic Information

Formula
La2ThPt3
Alex-ID
agm035490908
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.88
ų
Cell a
9.4827
Å
Cell b
9.4827
Å
Cell c
9.4827
Å
α angle
154.24
°
β angle
154.24
°
γ angle
36.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ThPt3
La
2.00 · 33.3%
Th
1.00 · 16.7%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-1.1689
eV/atom
Corrected total energy
-42.5548
eV
Raw total energy
-42.5548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
1.9570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

LaThPt2 LaPt

Computed at

2025-04-13 16:23:20

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: agm035490908).

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 agm035490908
data_agm035490908
_cell_length_a     9.48274
_cell_length_b     9.48274
_cell_length_c     9.48274
_cell_angle_alpha  154.23673
_cell_angle_beta   154.23673
_cell_angle_gamma  36.75562
_cell_volume       160.87706
_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
  La1 La 0.16655 0.16655 0.00000 1.00000
  La2 La 0.83345 0.83345 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.33725 0.33725 0.00000 1.00000
  Pt3 Pt 0.66275 0.66275 0.00000 1.00000
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