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ThAl4Pt3

Alexandria ALEX

Alex-ID: agm014743585 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThAl4Pt3
Alex-ID
agm014743585
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
149.65
ų
Cell a
4.1465
Å
Cell b
4.1465
Å
Cell c
8.7042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAl4Pt3
Th
1.00 · 12.5%
Al
4.00 · 50.0%
Pt
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-1.0181
eV/atom
Corrected total energy
-48.8133
eV
Raw total energy
-48.8133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_579_spg123

Decomposition

ThAl2Pt3 ThAl5Pt3

Computed at

2024-12-08 01:36:05

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: agm014743585).

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 agm014743585
data_agm014743585
_cell_length_a     4.14646
_cell_length_b     4.14646
_cell_length_c     8.70420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.65220
_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
  Al1 Al 0.00000 0.50000 0.17225 1.00000
  Al2 Al 0.50000 0.00000 0.17225 1.00000
  Al3 Al 0.00000 0.50000 0.82775 1.00000
  Al4 Al 0.50000 0.00000 0.82775 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.34318 1.00000
  Pt3 Pt 0.00000 0.00000 0.65682 1.00000
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