Navigation

HEAS Data Platform · Materials Science Database

CaThCd4

Alexandria ALEX

Alex-ID: agm005777928 · Space group: I-4m2 (#119)

Basic Information

Formula
CaThCd4
Alex-ID
agm005777928
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
169.45
ų
Cell a
4.3504
Å
Cell b
4.3504
Å
Cell c
9.4673
Å
α angle
103.28
°
β angle
103.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaThCd4
Ca
1.00 · 16.7%
Th
1.00 · 16.7%
Cd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1855
eV/atom
Formation energy
-0.0687
eV/atom
Corrected total energy
-13.5309
eV
Raw total energy
-13.5309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
6.5268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_479_spg119

Decomposition

CaCd2 ThCd2

Computed at

2023-07-27 08:53:39.839255

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: agm005777928).

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 agm005777928
data_agm005777928
_cell_length_a     4.35038
_cell_length_b     4.35038
_cell_length_c     9.46730
_cell_angle_alpha  103.28284
_cell_angle_beta   103.28284
_cell_angle_gamma  90.00000
_cell_volume       169.45421
_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
  Ca1 Ca 0.25000 0.75000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.67206 0.17206 0.34412 1.00000
  Cd2 Cd 0.57865 0.57865 0.15730 1.00000
  Cd3 Cd 0.82794 0.32794 0.65588 1.00000
  Cd4 Cd 0.42135 0.42135 0.84270 1.00000
Get direct link