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Th3Ir8Pt

Alexandria ALEX

Alex-ID: agm005998879 · Space group: R3m (#160)

Basic Information

Formula
Th3Ir8Pt
Alex-ID
agm005998879
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
223.71
ų
Cell a
5.4016
Å
Cell b
5.4016
Å
Cell c
9.3865
Å
α angle
73.28
°
β angle
73.28
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ir8Pt
Th
3.00 · 25.0%
Ir
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.6331
eV/atom
Corrected total energy
-106.8401
eV
Raw total energy
-106.8401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
11.5134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

ThIr3 ThPt3

Computed at

2023-09-08 03:41:07.046651

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: agm005998879).

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 agm005998879
data_agm005998879
_cell_length_a     5.40161
_cell_length_b     5.40161
_cell_length_c     9.38648
_cell_angle_alpha  73.27770
_cell_angle_beta   73.27770
_cell_angle_gamma  59.99998
_cell_volume       223.70716
_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 0.62206 0.62206 0.13382 1.00000
  Th2 Th 0.01170 0.01170 0.96490 1.00000
  Th3 Th 0.49061 0.49061 0.52815 1.00000
  Ir1 Ir 0.56246 0.05773 0.81736 1.00000
  Ir2 Ir 0.06051 0.56200 0.31699 1.00000
  Ir3 Ir 0.56246 0.56246 0.81736 1.00000
  Ir4 Ir 0.06051 0.06051 0.31699 1.00000
  Ir5 Ir 0.81054 0.81054 0.56838 1.00000
  Ir6 Ir 0.31115 0.31115 0.06656 1.00000
  Ir7 Ir 0.05773 0.56246 0.81736 1.00000
  Ir8 Ir 0.56200 0.06051 0.31699 1.00000
  Pt1 Pt 0.13828 0.13828 0.58515 1.00000
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