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Tb2Sm2Er15

Alexandria ALEX

Alex-ID: agm005550006 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb2Sm2Er15
Alex-ID
agm005550006
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
623.12
ų
Cell a
8.6641
Å
Cell b
8.6641
Å
Cell c
8.6641
Å
α angle
79.86
°
β angle
79.86
°
γ angle
79.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm2Er15
Tb
2.00 · 10.5%
Sm
2.00 · 10.5%
Er
15.00 · 78.9%

Energy & Stability

Energy above hull
0.2922
eV/atom
Formation energy
0.2871
eV/atom
Corrected total energy
-81.7002
eV
Raw total energy
-81.7002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.5115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_9_spg166

Decomposition

SmEr8 TbEr8 Tb2SmEr6

Computed at

2023-06-04 11:11:08.749556

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: agm005550006).

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 agm005550006
data_agm005550006
_cell_length_a     8.66413
_cell_length_b     8.66413
_cell_length_c     8.66413
_cell_angle_alpha  79.85708
_cell_angle_beta   79.85708
_cell_angle_gamma  79.85708
_cell_volume       623.11620
_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 0.09874 0.09874 0.09874 1.00000
  Tb2 Tb 0.90126 0.90126 0.90126 1.00000
  Sm1 Sm 0.32637 0.32637 0.32637 1.00000
  Sm2 Sm 0.67363 0.67363 0.67363 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.29992 0.70008 0.00000 1.00000
  Er5 Er 0.00000 0.29992 0.70008 1.00000
  Er6 Er 0.70008 0.00000 0.29992 1.00000
  Er7 Er 0.00000 0.70008 0.29992 1.00000
  Er8 Er 0.29992 0.00000 0.70008 1.00000
  Er9 Er 0.70008 0.29992 0.00000 1.00000
  Er10 Er 0.63229 0.63229 0.14868 1.00000
  Er11 Er 0.14868 0.63229 0.63229 1.00000
  Er12 Er 0.63229 0.14868 0.63229 1.00000
  Er13 Er 0.36771 0.36771 0.85132 1.00000
  Er14 Er 0.85132 0.36771 0.36771 1.00000
  Er15 Er 0.36771 0.85132 0.36771 1.00000
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