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Th3CdIn2

Alexandria ALEX

Alex-ID: agm032259289 · Space group: Cmmm (#65)

Basic Information

Formula
Th3CdIn2
Alex-ID
agm032259289
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
169.59
ų
Cell a
7.7659
Å
Cell b
7.7659
Å
Cell c
4.6676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3CdIn2
Th
3.00 · 50.0%
Cd
1.00 · 16.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.2121
eV/atom
Corrected total energy
-30.0026
eV
Raw total energy
-30.0026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
5.9841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

Th3In ThCd2 ThIn

Computed at

2025-04-15 04:39:39

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: agm032259289).

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 agm032259289
data_agm032259289
_cell_length_a     7.76590
_cell_length_b     7.76590
_cell_length_c     4.66764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.95552
_cell_volume       169.58645
_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
  Th2 Th 0.66665 0.33335 0.00000 1.00000
  Th3 Th 0.33335 0.66665 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  In1 In 0.16602 0.83398 0.50000 1.00000
  In2 In 0.83398 0.16602 0.50000 1.00000
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