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Tb(TmCd3)2

Alexandria ALEX

Alex-ID: agm012474209 · Space group: R-3m (#166)

Basic Information

Formula
Tb(TmCd3)2
Alex-ID
agm012474209
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.69
ų
Cell a
6.0169
Å
Cell b
6.0169
Å
Cell c
6.0169
Å
α angle
91.20
°
β angle
91.20
°
γ angle
91.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(TmCd3)2
Tb
1.00 · 11.1%
Tm
2.00 · 22.2%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.2934
eV/atom
Corrected total energy
-21.7572
eV
Raw total energy
-21.7572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5431
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

TbTmCd4 TmCd2

Computed at

2024-07-20 22:17:22.658716

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: agm012474209).

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 agm012474209
data_agm012474209
_cell_length_a     6.01689
_cell_length_b     6.01689
_cell_length_c     6.01689
_cell_angle_alpha  91.19503
_cell_angle_beta   91.19503
_cell_angle_gamma  91.19503
_cell_volume       217.68535
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.66637 0.66637 0.66637 1.00000
  Tm2 Tm 0.33363 0.33363 0.33363 1.00000
  Cd1 Cd 0.16723 0.50000 0.83277 1.00000
  Cd2 Cd 0.83277 0.16723 0.50000 1.00000
  Cd3 Cd 0.83277 0.50000 0.16723 1.00000
  Cd4 Cd 0.50000 0.16723 0.83277 1.00000
  Cd5 Cd 0.16723 0.83277 0.50000 1.00000
  Cd6 Cd 0.50000 0.83277 0.16723 1.00000
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