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Th8In4Au

Alexandria ALEX

Alex-ID: agm097576933 · Space group: Pm (#6)

Basic Information

Formula
Th8In4Au
Alex-ID
agm097576933
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
398.25
ų
Cell a
4.5326
Å
Cell b
9.9020
Å
Cell c
9.9287
Å
α angle
63.34
°
β angle
89.93
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8In4Au
Th
8.00 · 61.5%
In
4.00 · 30.8%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-0.1137
eV/atom
Corrected total energy
-75.2133
eV
Raw total energy
-75.2133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_640_spg1

Decomposition

Th2InAu2 ThIn Th3In

Computed at

2025-06-16 03:19:16

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: agm097576933).

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 agm097576933
data_agm097576933
_cell_length_a     4.53259
_cell_length_b     9.90202
_cell_length_c     9.92873
_cell_angle_alpha  63.34096
_cell_angle_beta   89.93300
_cell_angle_gamma  89.98886
_cell_volume       398.24608
_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 0.30818 0.16119 0.21520 1.00000
  Th2 Th 0.30807 0.58867 0.11503 1.00000
  Th3 Th 0.30716 0.70552 0.69172 1.00000
  Th4 Th 0.30741 0.13009 0.69281 1.00000
  Th5 Th 0.80732 0.79938 0.31605 1.00000
  Th6 Th 0.80735 0.35425 0.37062 1.00000
  Th7 Th 0.80619 0.42026 0.69248 1.00000
  Th8 Th 0.80810 0.83437 0.88319 1.00000
  In1 In 0.80864 0.11677 0.98781 1.00000
  In2 In 0.80873 0.44027 0.99683 1.00000
  In3 In 0.30687 0.54064 0.45578 1.00000
  In4 In 0.80776 0.99025 0.51325 1.00000
  Au1 Au 0.30821 0.91833 0.06923 1.00000
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