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ThAlPt4

Alexandria ALEX

Alex-ID: agm003752437 · Space group: Cmcm (#63)

Basic Information

Formula
ThAlPt4
Alex-ID
agm003752437
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
217.15
ų
Cell a
4.0347
Å
Cell b
6.7780
Å
Cell c
8.1926
Å
α angle
90.00
°
β angle
104.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAlPt4
Th
2.00 · 16.7%
Al
2.00 · 16.7%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.9860
eV/atom
Corrected total energy
-82.8726
eV
Raw total energy
-82.8726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_5_spg63

Decomposition

ThPt3 AlPt

Computed at

2022-04-18 06:13:35.196026

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: agm003752437).

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 agm003752437
data_agm003752437
_cell_length_a     4.03469
_cell_length_b     6.77799
_cell_length_c     8.19259
_cell_angle_alpha  90.00000
_cell_angle_beta   104.25514
_cell_angle_gamma  90.00000
_cell_volume       217.14512
_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 0.10422 0.25000 0.20844 1.00000
  Th2 Th 0.89578 0.75000 0.79156 1.00000
  Al1 Al 0.23204 0.75000 0.46409 1.00000
  Al2 Al 0.76796 0.25000 0.53591 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.67866 0.95671 0.35732 1.00000
  Pt4 Pt 0.32134 0.04329 0.64268 1.00000
  Pt5 Pt 0.32134 0.45671 0.64268 1.00000
  Pt6 Pt 0.67866 0.54329 0.35732 1.00000
  Pt7 Pt 0.07641 0.75000 0.15283 1.00000
  Pt8 Pt 0.92359 0.25000 0.84717 1.00000
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