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Tb2Sm4Er

Alexandria ALEX

Alex-ID: agm044112460 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Sm4Er
Alex-ID
agm044112460
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.59
ų
Cell a
20.4492
Å
Cell b
20.4492
Å
Cell c
20.4492
Å
α angle
10.13
°
β angle
10.13
°
γ angle
10.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm4Er
Tb
2.00 · 28.6%
Sm
4.00 · 57.1%
Er
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
0.0551
eV/atom
Corrected total energy
-32.3358
eV
Raw total energy
-32.3358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1363
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C4_85_spg160

Decomposition

Tb4SmEr Tb(SmEr3)2 Sm

Computed at

2025-04-19 08:31:14

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: agm044112460).

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 agm044112460
data_agm044112460
_cell_length_a     20.44918
_cell_length_b     20.44918
_cell_length_c     20.44918
_cell_angle_alpha  10.12788
_cell_angle_beta   10.12788
_cell_angle_gamma  10.12788
_cell_volume       229.58919
_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 0.57203 0.57203 0.57203 1.00000
  Tb2 Tb 0.42797 0.42797 0.42797 1.00000
  Sm1 Sm 0.85738 0.85738 0.85738 1.00000
  Sm2 Sm 0.71383 0.71383 0.71383 1.00000
  Sm3 Sm 0.28617 0.28617 0.28617 1.00000
  Sm4 Sm 0.14262 0.14262 0.14262 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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