Navigation

HEAS Data Platform · Materials Science Database

Tb(SmY3)2

Alexandria ALEX

Alex-ID: agm075773124 · Space group: C2/m (#12)

Basic Information

Formula
Tb(SmY3)2
Alex-ID
agm075773124
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.63
ų
Cell a
9.5603
Å
Cell b
9.5603
Å
Cell c
8.8944
Å
α angle
76.54
°
β angle
103.46
°
γ angle
158.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(SmY3)2
Tb
1.00 · 11.1%
Sm
2.00 · 22.2%
Y
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
0.0025
eV/atom
Corrected total energy
-52.8349
eV
Raw total energy
-52.8349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_531_spg191

Decomposition

Tb(SmY3)2

Computed at

2025-04-01 23:20:38

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: agm075773124).

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 agm075773124
data_agm075773124
_cell_length_a     9.56029
_cell_length_b     9.56029
_cell_length_c     8.89443
_cell_angle_alpha  76.54216
_cell_angle_beta   103.45784
_cell_angle_gamma  158.17376
_cell_volume       293.63425
_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 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.25909 0.74091 0.83367 1.00000
  Sm2 Sm 0.74091 0.25909 0.16633 1.00000
  Y1 Y 0.33417 0.66583 0.50206 1.00000
  Y2 Y 0.66583 0.33417 0.49794 1.00000
  Y3 Y 0.92674 0.07326 0.83435 1.00000
  Y4 Y 0.07326 0.92674 0.16565 1.00000
  Y5 Y 0.40836 0.59164 0.16735 1.00000
  Y6 Y 0.59164 0.40836 0.83265 1.00000
Get direct link