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Th2Al3Pt

Alexandria ALEX

Alex-ID: agm003427856 · Space group: Fmmm (#69)

Basic Information

Formula
Th2Al3Pt
Alex-ID
agm003427856
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
273.09
ų
Cell a
5.9490
Å
Cell b
5.9490
Å
Cell c
8.9696
Å
α angle
111.94
°
β angle
111.94
°
γ angle
82.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Al3Pt
Th
4.00 · 33.3%
Al
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.6868
eV/atom
Corrected total energy
-72.5801
eV
Raw total energy
-72.5801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
6.6646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

ThAlPt ThAl2

Computed at

2022-02-12 14:06:54.850030

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: agm003427856).

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 agm003427856
data_agm003427856
_cell_length_a     5.94905
_cell_length_b     5.94905
_cell_length_c     8.96958
_cell_angle_alpha  111.94069
_cell_angle_beta   111.94069
_cell_angle_gamma  82.71996
_cell_volume       273.09408
_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
  Th1 Th 0.75000 0.25000 0.50000 1.00000
  Th2 Th 0.74246 0.25754 0.00000 1.00000
  Th3 Th 0.25000 0.75000 0.50000 1.00000
  Th4 Th 0.25754 0.74246 0.00000 1.00000
  Al1 Al 0.83189 0.83189 0.16798 1.00000
  Al2 Al 0.66391 0.66391 0.83202 1.00000
  Al3 Al 0.16811 0.16811 0.83202 1.00000
  Al4 Al 0.33609 0.33609 0.16798 1.00000
  Al5 Al 0.16583 0.16583 0.33166 1.00000
  Al6 Al 0.83417 0.83417 0.66834 1.00000
  Pt1 Pt 0.67066 0.67066 0.34132 1.00000
  Pt2 Pt 0.32934 0.32934 0.65868 1.00000
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