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Th(InCu)6

Alexandria ALEX

Alex-ID: agm006096563 · Space group: Immm (#71)

Basic Information

Formula
Th(InCu)6
Alex-ID
agm006096563
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
240.41
ų
Cell a
5.5294
Å
Cell b
7.1502
Å
Cell c
7.1502
Å
α angle
80.70
°
β angle
67.25
°
γ angle
67.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(InCu)6
Th
1.00 · 7.7%
In
6.00 · 46.2%
Cu
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.0519
eV/atom
Corrected total energy
-49.6748
eV
Raw total energy
-49.6748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
4.9423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

ThIn3 Cu In

Computed at

2023-08-07 15:00:26.214564

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: agm006096563).

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 agm006096563
data_agm006096563
_cell_length_a     5.52936
_cell_length_b     7.15024
_cell_length_c     7.15024
_cell_angle_alpha  80.70072
_cell_angle_beta   67.25343
_cell_angle_gamma  67.25344
_cell_volume       240.40599
_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 0.00000 0.00000 1.00000
  In1 In 0.34495 0.65505 0.65505 1.00000
  In2 In 0.65505 0.34495 0.34495 1.00000
  In3 In 0.00000 0.34137 0.65863 1.00000
  In4 In 1.00000 0.65863 0.34137 1.00000
  In5 In 0.31509 0.18491 0.18491 1.00000
  In6 In 0.68491 0.81509 0.81509 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.50000 0.76597 0.23403 1.00000
  Cu6 Cu 0.50000 0.23403 0.76597 1.00000
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