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Th2ZnCd3

Alexandria ALEX

Alex-ID: agm017165371 · Space group: Imm2 (#44)

Basic Information

Formula
Th2ZnCd3
Alex-ID
agm017165371
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
148.28
ų
Cell a
6.0597
Å
Cell b
6.0597
Å
Cell c
6.8516
Å
α angle
55.59
°
β angle
124.41
°
γ angle
131.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2ZnCd3
Th
2.00 · 33.3%
Zn
1.00 · 16.7%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.1650
eV/atom
Corrected total energy
-19.8838
eV
Raw total energy
-19.8838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
5.0409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

ThZn2 ThCd2

Computed at

2025-04-13 18:22:11

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: agm017165371).

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 agm017165371
data_agm017165371
_cell_length_a     6.05969
_cell_length_b     6.05969
_cell_length_c     6.85160
_cell_angle_alpha  55.59003
_cell_angle_beta   124.40997
_cell_angle_gamma  131.28521
_cell_volume       148.28282
_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 0.50007 0.49993 0.25014 1.00000
  Th2 Th 0.49982 0.50018 0.74944 1.00000
  Zn1 Zn 0.16792 0.83208 0.66843 1.00000
  Cd1 Cd 0.84014 0.15986 0.34015 1.00000
  Cd2 Cd 0.82716 0.17284 0.82696 1.00000
  Cd3 Cd 0.16564 0.83436 0.16489 1.00000
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