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ThAl7Pt3

Alexandria ALEX

Alex-ID: agm022692765 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
ThAl7Pt3
Alex-ID
agm022692765
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
389.34
ų
Cell a
8.4341
Å
Cell b
8.4341
Å
Cell c
8.4341
Å
α angle
56.44
°
β angle
56.44
°
γ angle
56.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAl7Pt3
Th
2.00 · 9.1%
Al
14.00 · 63.6%
Pt
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.8711
eV/atom
Corrected total energy
-122.9737
eV
Raw total energy
-122.9737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_46_spg167

Decomposition

Th2Al16Pt9 Al2Pt Th4(Al8Pt3)3

Computed at

2024-08-25 03:44:24.109732

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: agm022692765).

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 agm022692765
data_agm022692765
_cell_length_a     8.43413
_cell_length_b     8.43413
_cell_length_c     8.43413
_cell_angle_alpha  56.44284
_cell_angle_beta   56.44284
_cell_angle_gamma  56.44284
_cell_volume       389.34440
_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 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.56669 0.16148 0.35495 1.00000
  Al2 Al 0.16148 0.35495 0.56669 1.00000
  Al3 Al 0.35495 0.56669 0.16148 1.00000
  Al4 Al 0.93331 0.14505 0.33852 1.00000
  Al5 Al 0.14505 0.33852 0.93331 1.00000
  Al6 Al 0.33852 0.93331 0.14505 1.00000
  Al7 Al 0.43331 0.83852 0.64505 1.00000
  Al8 Al 0.83852 0.64505 0.43331 1.00000
  Al9 Al 0.75000 0.75000 0.75000 1.00000
  Al10 Al 0.25000 0.25000 0.25000 1.00000
  Al11 Al 0.66148 0.06669 0.85495 1.00000
  Al12 Al 0.85495 0.66148 0.06669 1.00000
  Al13 Al 0.06669 0.85495 0.66148 1.00000
  Al14 Al 0.64505 0.43331 0.83852 1.00000
  Pt1 Pt 0.25000 0.58271 0.91729 1.00000
  Pt2 Pt 0.58271 0.91729 0.25000 1.00000
  Pt3 Pt 0.91729 0.25000 0.58271 1.00000
  Pt4 Pt 0.75000 0.41729 0.08271 1.00000
  Pt5 Pt 0.41729 0.08271 0.75000 1.00000
  Pt6 Pt 0.08271 0.75000 0.41729 1.00000
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