Navigation

HEAS Data Platform · Materials Science Database

Th2ScCd6

Alexandria ALEX

Alex-ID: agm005773016 · Space group: P6/mmm (#191)

Basic Information

Formula
Th2ScCd6
Alex-ID
agm005773016
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
222.16
ų
Cell a
3.3417
Å
Cell b
8.7613
Å
Cell c
8.7613
Å
α angle
60.01
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2ScCd6
Th
2.00 · 22.2%
Sc
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.1776
eV/atom
Corrected total energy
-28.3162
eV
Raw total energy
-28.3162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3925
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

ScCd3 ScCd ThCd2

Computed at

2023-07-12 22:27:55.695842

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: agm005773016).

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 agm005773016
data_agm005773016
_cell_length_a     3.34171
_cell_length_b     8.76135
_cell_length_c     8.76135
_cell_angle_alpha  60.00621
_cell_angle_beta   90.00757
_cell_angle_gamma  90.00757
_cell_volume       222.16134
_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 0.00003 0.33329 0.33329 1.00000
  Th2 Th 0.99996 0.66671 0.66671 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.49882 0.67512 0.99999 1.00000
  Cd2 Cd 0.50118 0.00001 0.32488 1.00000
  Cd3 Cd 0.50118 0.32488 0.00001 1.00000
  Cd4 Cd 0.50000 0.67503 0.32497 1.00000
  Cd5 Cd 0.49882 0.99999 0.67512 1.00000
  Cd6 Cd 0.50000 0.32497 0.67503 1.00000
Get direct link