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Th3Ir2Au

Alexandria ALEX

Alex-ID: agm005804983 · Space group: Immm (#71)

Basic Information

Formula
Th3Ir2Au
Alex-ID
agm005804983
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
314.03
ų
Cell a
5.9331
Å
Cell b
7.3607
Å
Cell c
8.2522
Å
α angle
106.25
°
β angle
90.00
°
γ angle
113.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ir2Au
Th
6.00 · 50.0%
Ir
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.8770
eV/atom
Corrected total energy
-97.0573
eV
Raw total energy
-97.0573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Th6Ir5Au Th2IrAu

Computed at

2023-08-18 22:19:26.711434

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: agm005804983).

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 agm005804983
data_agm005804983
_cell_length_a     5.93311
_cell_length_b     7.36068
_cell_length_c     8.25223
_cell_angle_alpha  106.24887
_cell_angle_beta   90.00002
_cell_angle_gamma  113.76752
_cell_volume       314.03045
_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 0.50011 0.00000 0.75000 1.00000
  Th2 Th 0.49989 1.00000 0.25000 1.00000
  Th3 Th 0.81715 0.63435 0.90856 1.00000
  Th4 Th 0.18280 0.36565 0.59144 1.00000
  Th5 Th 0.81720 0.63435 0.40856 1.00000
  Th6 Th 0.18285 0.36565 0.09144 1.00000
  Ir1 Ir 0.33819 0.67654 0.41908 1.00000
  Ir2 Ir 0.33836 0.67654 0.91908 1.00000
  Ir3 Ir 0.66164 0.32346 0.08092 1.00000
  Ir4 Ir 0.66181 0.32346 0.58092 1.00000
  Au1 Au 0.99997 1.00000 0.25000 1.00000
  Au2 Au 0.00003 0.00000 0.75000 1.00000
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