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Tm2ThCd6

Alexandria ALEX

Alex-ID: agm017273170 · Space group: R-3m (#166)

Basic Information

Formula
Tm2ThCd6
Alex-ID
agm017273170
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.46
ų
Cell a
6.0615
Å
Cell b
6.0615
Å
Cell c
6.0615
Å
α angle
91.53
°
β angle
91.53
°
γ angle
91.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ThCd6
Tm
2.00 · 22.2%
Th
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.2295
eV/atom
Corrected total energy
-23.9723
eV
Raw total energy
-23.9723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_343_spg12

Decomposition

TmCd2 ThCd2

Computed at

2024-11-01 16:21:00.933521

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: agm017273170).

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 agm017273170
data_agm017273170
_cell_length_a     6.06146
_cell_length_b     6.06146
_cell_length_c     6.06146
_cell_angle_alpha  91.52527
_cell_angle_beta   91.52527
_cell_angle_gamma  91.52527
_cell_volume       222.46481
_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
  Tm1 Tm 0.66835 0.66835 0.66835 1.00000
  Tm2 Tm 0.33165 0.33165 0.33165 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.16926 0.50000 0.83074 1.00000
  Cd2 Cd 0.83074 0.16926 0.50000 1.00000
  Cd3 Cd 0.83074 0.50000 0.16926 1.00000
  Cd4 Cd 0.50000 0.16926 0.83074 1.00000
  Cd5 Cd 0.16926 0.83074 0.50000 1.00000
  Cd6 Cd 0.50000 0.83074 0.16926 1.00000
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