Navigation

HEAS Data Platform · Materials Science Database

Th3(ZnCd2)2

Alexandria ALEX

Alex-ID: agm005602641 · Space group: C2/m (#12)

Basic Information

Formula
Th3(ZnCd2)2
Alex-ID
agm005602641
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.60
ų
Cell a
4.9610
Å
Cell b
6.0398
Å
Cell c
8.4618
Å
α angle
77.35
°
β angle
72.95
°
γ angle
65.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(ZnCd2)2
Th
3.00 · 33.3%
Zn
2.00 · 22.2%
Cd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.1723
eV/atom
Corrected total energy
-30.0688
eV
Raw total energy
-30.0688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.9941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

ThZn2 ThCd2

Computed at

2023-06-29 07:25:30.620839

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: agm005602641).

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 agm005602641
data_agm005602641
_cell_length_a     4.96105
_cell_length_b     6.03975
_cell_length_c     8.46181
_cell_angle_alpha  77.34641
_cell_angle_beta   72.95376
_cell_angle_gamma  65.75121
_cell_volume       219.59923
_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 0.33086 0.67713 0.66114 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.66914 0.32287 0.33886 1.00000
  Zn1 Zn 0.39359 0.93843 0.27440 1.00000
  Zn2 Zn 0.60641 0.06157 0.72560 1.00000
  Cd1 Cd 0.28162 0.37941 0.05735 1.00000
  Cd2 Cd 0.71838 0.62059 0.94265 1.00000
  Cd3 Cd 0.05253 0.27751 0.61742 1.00000
  Cd4 Cd 0.94747 0.72249 0.38258 1.00000
Get direct link