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Ho3Th(InAu2)4

Alexandria ALEX

Alex-ID: agm045930833 · Space group: R-3m (#166)

Basic Information

Formula
Ho3Th(InAu2)4
Alex-ID
agm045930833
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
346.97
ų
Cell a
16.3893
Å
Cell b
16.3893
Å
Cell c
16.3893
Å
α angle
17.49
°
β angle
17.49
°
γ angle
17.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Th(InAu2)4
Ho
3.00 · 18.8%
Th
1.00 · 6.3%
In
4.00 · 25.0%
Au
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.6574
eV/atom
Corrected total energy
-68.9741
eV
Raw total energy
-68.9741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

HoInAu2 ThInAu2

Computed at

2024-12-06 09:11:34.395352

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: agm045930833).

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 agm045930833
data_agm045930833
_cell_length_a     16.38928
_cell_length_b     16.38928
_cell_length_c     16.38928
_cell_angle_alpha  17.48822
_cell_angle_beta   17.48822
_cell_angle_gamma  17.48822
_cell_volume       346.96511
_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
  Ho1 Ho 0.25120 0.25120 0.25120 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.74880 0.74880 0.74880 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  In1 In 0.37418 0.37418 0.37418 1.00000
  In2 In 0.62582 0.62582 0.62582 1.00000
  In3 In 0.12378 0.12378 0.12378 1.00000
  In4 In 0.87622 0.87622 0.87622 1.00000
  Au1 Au 0.06230 0.06230 0.06230 1.00000
  Au2 Au 0.31357 0.31357 0.31357 1.00000
  Au3 Au 0.80998 0.80998 0.80998 1.00000
  Au4 Au 0.56512 0.56512 0.56512 1.00000
  Au5 Au 0.43488 0.43488 0.43488 1.00000
  Au6 Au 0.68643 0.68643 0.68643 1.00000
  Au7 Au 0.19002 0.19002 0.19002 1.00000
  Au8 Au 0.93770 0.93770 0.93770 1.00000
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