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ThIn2Cu3

Alexandria ALEX

Alex-ID: agm034103922 · Space group: Cmmm (#65)

Basic Information

Formula
ThIn2Cu3
Alex-ID
agm034103922
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
114.97
ų
Cell a
5.4036
Å
Cell b
5.4036
Å
Cell c
4.3429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThIn2Cu3
Th
1.00 · 16.7%
In
2.00 · 33.3%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.1412
eV/atom
Corrected total energy
-26.2889
eV
Raw total energy
-26.2889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

ThIn3 ThInCu5 Cu

Computed at

2024-09-13 13:16:43.125587

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: agm034103922).

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 agm034103922
data_agm034103922
_cell_length_a     5.40359
_cell_length_b     5.40359
_cell_length_c     4.34292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.95443
_cell_volume       114.96968
_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 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.64338 0.35662 0.00000 1.00000
  Cu2 Cu 0.35662 0.64338 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
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