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Tb(SmCu3)2

Alexandria ALEX

Alex-ID: agm015877984 · Space group: R-3m (#166)

Basic Information

Formula
Tb(SmCu3)2
Alex-ID
agm015877984
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.57
ų
Cell a
5.6002
Å
Cell b
5.6002
Å
Cell c
5.6002
Å
α angle
82.58
°
β angle
82.58
°
γ angle
82.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(SmCu3)2
Tb
1.00 · 11.1%
Sm
2.00 · 22.2%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.1907
eV/atom
Corrected total energy
-40.7556
eV
Raw total energy
-40.7556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_546_spg148

Decomposition

TbCu2 SmCu2

Computed at

2025-03-11 03:37:14

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: agm015877984).

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 agm015877984
data_agm015877984
_cell_length_a     5.60020
_cell_length_b     5.60020
_cell_length_c     5.60020
_cell_angle_alpha  82.58094
_cell_angle_beta   82.58094
_cell_angle_gamma  82.58094
_cell_volume       171.57327
_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
  Sm1 Sm 0.66704 0.66704 0.66704 1.00000
  Sm2 Sm 0.33296 0.33296 0.33296 1.00000
  Cu1 Cu 0.50000 0.16603 0.83397 1.00000
  Cu2 Cu 0.16603 0.83397 0.50000 1.00000
  Cu3 Cu 0.50000 0.83397 0.16603 1.00000
  Cu4 Cu 0.16603 0.50000 0.83397 1.00000
  Cu5 Cu 0.83397 0.16603 0.50000 1.00000
  Cu6 Cu 0.83397 0.50000 0.16603 1.00000
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