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Tb6SmDy2Er

Alexandria ALEX

Alex-ID: agm004983239 · Space group: C2/c (#15)

Basic Information

Formula
Tb6SmDy2Er
Alex-ID
agm004983239
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
646.41
ų
Cell a
9.5625
Å
Cell b
8.7817
Å
Cell c
8.7817
Å
α angle
117.86
°
β angle
93.86
°
γ angle
93.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6SmDy2Er
Tb
12.00 · 60.0%
Sm
2.00 · 10.0%
Dy
4.00 · 20.0%
Er
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
0.1204
eV/atom
Corrected total energy
-90.1666
eV
Raw total energy
-90.1666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0467
eV
DOS at Fermi level
27.6472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Tb5Sm Tb5Er Tb4SmEr Tb(SmDy3)2

Computed at

2022-08-02 19:55:52.058439

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: agm004983239).

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 agm004983239
data_agm004983239
_cell_length_a     9.56255
_cell_length_b     8.78166
_cell_length_c     8.78166
_cell_angle_alpha  117.85612
_cell_angle_beta   93.86190
_cell_angle_gamma  93.86190
_cell_volume       646.41258
_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 0.05604 0.12285 0.75086 1.00000
  Tb2 Tb 0.44396 0.24914 0.87715 1.00000
  Tb3 Tb 0.94396 0.87715 0.24914 1.00000
  Tb4 Tb 0.55604 0.75086 0.12285 1.00000
  Tb5 Tb 0.31563 0.98303 0.43264 1.00000
  Tb6 Tb 0.18437 0.56736 0.01697 1.00000
  Tb7 Tb 0.68437 0.01697 0.56736 1.00000
  Tb8 Tb 0.81563 0.43264 0.98303 1.00000
  Tb9 Tb 0.11963 0.70829 0.49313 1.00000
  Tb10 Tb 0.38037 0.50687 0.29171 1.00000
  Tb11 Tb 0.88037 0.29171 0.50687 1.00000
  Tb12 Tb 0.61963 0.49313 0.70829 1.00000
  Sm1 Sm 0.25000 0.97598 0.02402 1.00000
  Sm2 Sm 0.75000 0.02402 0.97598 1.00000
  Dy1 Dy 0.45502 0.80106 0.69727 1.00000
  Dy2 Dy 0.04498 0.30273 0.19894 1.00000
  Dy3 Dy 0.54498 0.19894 0.30273 1.00000
  Dy4 Dy 0.95502 0.69727 0.80106 1.00000
  Er1 Er 0.25000 0.40917 0.59083 1.00000
  Er2 Er 0.75000 0.59083 0.40917 1.00000
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