Navigation

HEAS Data Platform · Materials Science Database

Th4IrAuS2

Alexandria ALEX

Alex-ID: agm004860197 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Th4IrAuS2
Alex-ID
agm004860197
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
207.69
ų
Cell a
4.1325
Å
Cell b
7.4082
Å
Cell c
7.1567
Å
α angle
71.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4IrAuS2
Th
4.00 · 50.0%
Ir
1.00 · 12.5%
Au
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-1.3999
eV/atom
Corrected total energy
-61.2818
eV
Raw total energy
-59.9549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
5.0292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Th2IrAu ThS

Computed at

2022-07-19 13:56:40.799446

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: agm004860197).

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 agm004860197
data_agm004860197
_cell_length_a     4.13253
_cell_length_b     7.40818
_cell_length_c     7.15665
_cell_angle_alpha  71.42538
_cell_angle_beta   89.99989
_cell_angle_gamma  89.99987
_cell_volume       207.68505
_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 0.00000 0.74184 0.76362 1.00000
  Th2 Th 1.00000 0.25816 0.23638 1.00000
  Th3 Th 0.50000 0.75476 0.23262 1.00000
  Th4 Th 0.50000 0.24524 0.76738 1.00000
  Ir1 Ir 0.50000 0.50000 1.00000 1.00000
  Au1 Au 0.00000 0.49999 0.50000 1.00000
  S1 S 0.00000 0.00000 1.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
Get direct link