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TbSm5Dy3

Alexandria ALEX

Alex-ID: agm005961472 · Space group: C2/c (#15)

Basic Information

Formula
TbSm5Dy3
Alex-ID
agm005961472
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
599.03
ų
Cell a
12.1201
Å
Cell b
12.1201
Å
Cell c
11.5431
Å
α angle
43.94
°
β angle
43.94
°
γ angle
32.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm5Dy3
Tb
2.00 · 11.1%
Sm
10.00 · 55.6%
Dy
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1970
eV/atom
Formation energy
0.1766
eV/atom
Corrected total energy
-80.9432
eV
Raw total energy
-80.9432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
26.1878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_372_spg15

Decomposition

Tb(SmDy3)2 Tb2Sm Sm

Computed at

2023-08-07 02:47:59.571442

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: agm005961472).

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 agm005961472
data_agm005961472
_cell_length_a     12.12012
_cell_length_b     12.12012
_cell_length_c     11.54313
_cell_angle_alpha  43.94169
_cell_angle_beta   43.94169
_cell_angle_gamma  32.25427
_cell_volume       599.02556
_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 0.76242 0.23758 0.75000 1.00000
  Tb2 Tb 0.23758 0.76242 0.25000 1.00000
  Sm1 Sm 0.31429 0.68571 0.75000 1.00000
  Sm2 Sm 0.07924 0.26503 0.00450 1.00000
  Sm3 Sm 0.39159 0.38818 0.17005 1.00000
  Sm4 Sm 0.92076 0.73497 0.99550 1.00000
  Sm5 Sm 0.61182 0.60841 0.32995 1.00000
  Sm6 Sm 0.68571 0.31429 0.25000 1.00000
  Sm7 Sm 0.26503 0.07924 0.50450 1.00000
  Sm8 Sm 0.73497 0.92076 0.49550 1.00000
  Sm9 Sm 0.38818 0.39159 0.67005 1.00000
  Sm10 Sm 0.60841 0.61182 0.82995 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.83965 0.63848 0.39255 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.16035 0.36152 0.60745 1.00000
  Dy5 Dy 0.63848 0.83965 0.89255 1.00000
  Dy6 Dy 0.36152 0.16035 0.10745 1.00000
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