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Th3(ZnIn)4

Alexandria ALEX

Alex-ID: agm005707369 · Space group: Immm (#71)

Basic Information

Formula
Th3(ZnIn)4
Alex-ID
agm005707369
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
259.33
ų
Cell a
4.5494
Å
Cell b
7.4288
Å
Cell c
8.8233
Å
α angle
114.90
°
β angle
104.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(ZnIn)4
Th
3.00 · 27.3%
Zn
4.00 · 36.4%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.2149
eV/atom
Corrected total energy
-40.8228
eV
Raw total energy
-40.8228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
5.0743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Th2Zn5In Th3In5 ThIn3

Computed at

2023-06-29 23:46:28.374258

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: agm005707369).

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 agm005707369
data_agm005707369
_cell_length_a     4.54942
_cell_length_b     7.42881
_cell_length_c     8.82333
_cell_angle_alpha  114.89617
_cell_angle_beta   104.93993
_cell_angle_gamma  90.00000
_cell_volume       259.33409
_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 0.12051 0.12051 0.24101 1.00000
  Th2 Th 0.87949 0.87949 0.75899 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.21874 0.71874 0.43747 1.00000
  Zn2 Zn 0.78126 0.28126 0.56253 1.00000
  Zn3 Zn 0.50000 0.82518 0.00000 1.00000
  Zn4 Zn 0.50000 0.17482 1.00000 1.00000
  In1 In 0.33868 0.14535 0.67735 1.00000
  In2 In 0.66132 0.46799 0.32265 1.00000
  In3 In 0.66132 0.85465 0.32265 1.00000
  In4 In 0.33868 0.53201 0.67735 1.00000
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