Navigation

HEAS Data Platform · Materials Science Database

YTh(InAu2)2

Alexandria ALEX

Alex-ID: agm037812855 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
YTh(InAu2)2
Alex-ID
agm037812855
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.77
ų
Cell a
8.7068
Å
Cell b
8.7068
Å
Cell c
8.7068
Å
α angle
33.47
°
β angle
33.47
°
γ angle
33.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTh(InAu2)2
Y
1.00 · 12.5%
Th
1.00 · 12.5%
In
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.6619
eV/atom
Corrected total energy
-37.8296
eV
Raw total energy
-37.8296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_882_spg12

Decomposition

YInAu2 ThInAu2

Computed at

2024-11-26 13:07:59.278375

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: agm037812855).

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 agm037812855
data_agm037812855
_cell_length_a     8.70677
_cell_length_b     8.70677
_cell_length_c     8.70677
_cell_angle_alpha  33.46804
_cell_angle_beta   33.46804
_cell_angle_gamma  33.46804
_cell_volume       178.77109
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  In1 In 0.25169 0.25169 0.25169 1.00000
  In2 In 0.74831 0.74831 0.74831 1.00000
  Au1 Au 0.62645 0.62645 0.62645 1.00000
  Au2 Au 0.12255 0.12255 0.12255 1.00000
  Au3 Au 0.87745 0.87745 0.87745 1.00000
  Au4 Au 0.37355 0.37355 0.37355 1.00000
Get direct link