Navigation

HEAS Data Platform · Materials Science Database

Tb2Sm5Dy2

Alexandria ALEX

Alex-ID: agm009742471 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm5Dy2
Alex-ID
agm009742471
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.74
ų
Cell a
9.5828
Å
Cell b
9.5828
Å
Cell c
9.6319
Å
α angle
64.83
°
β angle
64.83
°
γ angle
21.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm5Dy2
Tb
2.00 · 22.2%
Sm
5.00 · 55.6%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
0.0012
eV/atom
Corrected total energy
-42.0790
eV
Raw total energy
-42.0790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

Tb(SmDy3)2 Tb2Sm Sm

Computed at

2024-05-15 16:39:52.404991

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: agm009742471).

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 agm009742471
data_agm009742471
_cell_length_a     9.58277
_cell_length_b     9.58277
_cell_length_c     9.63186
_cell_angle_alpha  64.82679
_cell_angle_beta   64.82679
_cell_angle_gamma  21.77581
_cell_volume       295.74474
_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 0.81509 0.81509 0.83437 1.00000
  Tb2 Tb 0.18491 0.18491 0.16563 1.00000
  Sm1 Sm 0.66624 0.66624 0.49953 1.00000
  Sm2 Sm 0.33376 0.33376 0.50047 1.00000
  Sm3 Sm 0.85228 0.85228 0.16478 1.00000
  Sm4 Sm 0.14772 0.14772 0.83522 1.00000
  Sm5 Sm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.48136 0.48136 0.83315 1.00000
  Dy2 Dy 0.51864 0.51864 0.16685 1.00000
Get direct link