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Tb3(Sm2Er)4

Alexandria ALEX

Alex-ID: agm005706858 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb3(Sm2Er)4
Alex-ID
agm005706858
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
498.55
ų
Cell a
6.9722
Å
Cell b
6.9722
Å
Cell c
12.5077
Å
α angle
73.82
°
β angle
73.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Sm2Er)4
Tb
3.00 · 20.0%
Sm
8.00 · 53.3%
Er
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1664
eV/atom
Formation energy
0.1629
eV/atom
Corrected total energy
-67.4935
eV
Raw total energy
-67.4935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.1363
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Tb4SmEr Tb(SmEr3)2 Sm

Computed at

2023-06-29 19:16:48.076904

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: agm005706858).

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 agm005706858
data_agm005706858
_cell_length_a     6.97223
_cell_length_b     6.97223
_cell_length_c     12.50768
_cell_angle_alpha  73.81619
_cell_angle_beta   73.81619
_cell_angle_gamma  59.99998
_cell_volume       498.54733
_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 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.24574 0.24574 0.26278 1.00000
  Sm2 Sm 0.24858 0.75071 0.24999 1.00000
  Sm3 Sm 0.75071 0.75071 0.24999 1.00000
  Sm4 Sm 0.75071 0.24858 0.24999 1.00000
  Sm5 Sm 0.75426 0.75426 0.73722 1.00000
  Sm6 Sm 0.75142 0.24929 0.75001 1.00000
  Sm7 Sm 0.24929 0.24929 0.75001 1.00000
  Sm8 Sm 0.24929 0.75142 0.75001 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.33581 0.33581 0.99256 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.66419 0.66419 0.00744 1.00000
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