Navigation

HEAS Data Platform · Materials Science Database

Tb3(SmDy2)2

Alexandria ALEX

Alex-ID: agm033338985 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(SmDy2)2
Alex-ID
agm033338985
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.43
ų
Cell a
9.5173
Å
Cell b
9.5173
Å
Cell c
9.5621
Å
α angle
64.77
°
β angle
115.23
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(SmDy2)2
Tb
3.00 · 33.3%
Sm
2.00 · 22.2%
Dy
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-41.7357
eV
Raw total energy
-41.7357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1936_spg2

Decomposition

Tb5Sm Tb(SmDy3)2 Tb2Sm

Computed at

2025-03-09 07:21:34

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: agm033338985).

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 agm033338985
data_agm033338985
_cell_length_a     9.51735
_cell_length_b     9.51735
_cell_length_c     9.56206
_cell_angle_alpha  64.76979
_cell_angle_beta   115.23021
_cell_angle_gamma  158.22712
_cell_volume       289.42787
_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 0.33367 0.66633 0.99897 1.00000
  Tb2 Tb 0.66633 0.33367 0.00103 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.85200 0.14800 0.33407 1.00000
  Sm2 Sm 0.14800 0.85200 0.66593 1.00000
  Dy1 Dy 0.81509 0.18491 0.66687 1.00000
  Dy2 Dy 0.18491 0.81509 0.33313 1.00000
  Dy3 Dy 0.51863 0.48137 0.33157 1.00000
  Dy4 Dy 0.48137 0.51863 0.66843 1.00000
Get direct link