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LaTh2Pt3

Alexandria ALEX

Alex-ID: agm034094973 · Space group: Immm (#71)

Basic Information

Formula
LaTh2Pt3
Alex-ID
agm034094973
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
159.01
ų
Cell a
7.3188
Å
Cell b
7.3188
Å
Cell c
7.3188
Å
α angle
146.66
°
β angle
131.87
°
γ angle
59.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTh2Pt3
La
1.00 · 16.7%
Th
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-1.1736
eV/atom
Corrected total energy
-45.0780
eV
Raw total energy
-45.0779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

LaThPt2 ThPt

Computed at

2025-04-13 16:27:55

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: agm034094973).

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 agm034094973
data_agm034094973
_cell_length_a     7.31880
_cell_length_b     7.31880
_cell_length_c     7.31880
_cell_angle_alpha  146.65823
_cell_angle_beta   131.87153
_cell_angle_gamma  59.80997
_cell_volume       159.00909
_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 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.16664 0.66664 0.50000 1.00000
  Th2 Th 0.83336 0.33336 0.50000 1.00000
  Pt1 Pt 0.32695 0.32695 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.67305 0.67305 0.00000 1.00000
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