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Th3In3Pd2Pt

Alexandria ALEX

Alex-ID: agm034300345 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Th3In3Pd2Pt
Alex-ID
agm034300345
Elements
4
Sites
9
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
212.14
ų
Cell a
7.6436
Å
Cell b
7.6436
Å
Cell c
4.1927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3In3Pd2Pt
Th
3.00 · 33.3%
In
3.00 · 33.3%
Pd
2.00 · 22.2%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8076
eV/atom
Corrected total energy
-54.3178
eV
Raw total energy
-54.3178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

Th3In3Pd2Pt

Computed at

2024-12-04 07:12:36

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: agm034300345).

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 agm034300345
data_agm034300345
_cell_length_a     7.64364
_cell_length_b     7.64364
_cell_length_c     4.19271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       212.14196
_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 0.08419 0.33695 0.50000 1.00000
  Th2 Th 0.66305 0.74724 0.50000 1.00000
  Th3 Th 0.25276 0.91581 0.50000 1.00000
  In1 In 0.91143 0.58249 0.00000 1.00000
  In2 In 0.41751 0.32895 0.00000 1.00000
  In3 In 0.67105 0.08857 0.00000 1.00000
  Pd1 Pd 0.66667 0.33333 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.33333 0.66667 0.00000 1.00000
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