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Tb(SmCd)2

Alexandria ALEX

Alex-ID: agm014111152 · Space group: R-3m (#166)

Basic Information

Formula
Tb(SmCd)2
Alex-ID
agm014111152
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.35
ų
Cell a
6.4824
Å
Cell b
6.4824
Å
Cell c
6.4824
Å
α angle
48.98
°
β angle
48.98
°
γ angle
48.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(SmCd)2
Tb
1.00 · 20.0%
Sm
2.00 · 40.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.2214
eV/atom
Corrected total energy
-17.0334
eV
Raw total energy
-17.0334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0284
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_315_spg71

Decomposition

TbSmCd SmCd

Computed at

2025-04-15 16:46:59

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: agm014111152).

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 agm014111152
data_agm014111152
_cell_length_a     6.48243
_cell_length_b     6.48243
_cell_length_c     6.48243
_cell_angle_alpha  48.97501
_cell_angle_beta   48.97501
_cell_angle_gamma  48.97501
_cell_volume       142.34689
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.28095 0.28095 0.28095 1.00000
  Sm2 Sm 0.71905 0.71905 0.71905 1.00000
  Cd1 Cd 0.08654 0.08654 0.08654 1.00000
  Cd2 Cd 0.91346 0.91346 0.91346 1.00000
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