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Tb7(SmDy2)2

Alexandria ALEX

Alex-ID: agm005641870 · Space group: P-31m (#162)

Basic Information

Formula
Tb7(SmDy2)2
Alex-ID
agm005641870
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
426.14
ų
Cell a
6.0852
Å
Cell b
6.0852
Å
Cell c
13.2885
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7(SmDy2)2
Tb
7.00 · 53.8%
Sm
2.00 · 15.4%
Dy
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1953
eV/atom
Formation energy
0.1759
eV/atom
Corrected total energy
-58.0015
eV
Raw total energy
-58.0015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_84_spg162

Decomposition

Tb5Sm Tb(SmDy3)2 Tb

Computed at

2023-06-15 09:08:27.683489

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: agm005641870).

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 agm005641870
data_agm005641870
_cell_length_a     6.08518
_cell_length_b     6.08518
_cell_length_c     13.28851
_cell_angle_alpha  89.99995
_cell_angle_beta   90.00012
_cell_angle_gamma  119.99997
_cell_volume       426.14177
_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 1.00000 0.64237 0.78223 1.00000
  Tb2 Tb 0.00000 0.35763 0.21777 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.64237 0.00000 0.78223 1.00000
  Tb5 Tb 0.35763 1.00000 0.21777 1.00000
  Tb6 Tb 0.64237 0.64237 0.21777 1.00000
  Tb7 Tb 0.35763 0.35763 0.78223 1.00000
  Sm1 Sm 0.66667 0.33333 0.00000 1.00000
  Sm2 Sm 0.33333 0.66667 0.00000 1.00000
  Dy1 Dy 0.00000 1.00000 0.60574 1.00000
  Dy2 Dy 1.00000 1.00000 0.39426 1.00000
  Dy3 Dy 0.66667 0.33333 0.50000 1.00000
  Dy4 Dy 0.33333 0.66667 0.50000 1.00000
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