Navigation

HEAS Data Platform · Materials Science Database

TbSm2(DyY)2

Alexandria ALEX

Alex-ID: agm025771306 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TbSm2(DyY)2
Alex-ID
agm025771306
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.61
ų
Cell a
6.1894
Å
Cell b
6.1894
Å
Cell c
8.0004
Å
α angle
82.63
°
β angle
97.37
°
γ angle
131.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm2(DyY)2
Tb
1.00 · 14.3%
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
0.0198
eV/atom
Corrected total energy
-36.0742
eV
Raw total energy
-36.0742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

Tb2Sm3Y4 Tb(SmY3)2 TbSm4Y Tb(SmDy3)2

Computed at

2025-05-24 06:54:10

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: agm025771306).

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 agm025771306
data_agm025771306
_cell_length_a     6.18938
_cell_length_b     6.18938
_cell_length_c     8.00041
_cell_angle_alpha  82.62701
_cell_angle_beta   97.37299
_cell_angle_gamma  131.68578
_cell_volume       226.60758
_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 0.42874 0.57126 0.78602 1.00000
  Sm2 Sm 0.57126 0.42874 0.21398 1.00000
  Dy1 Dy 0.85733 0.14267 0.07108 1.00000
  Dy2 Dy 0.14267 0.85733 0.92892 1.00000
  Y1 Y 0.28617 0.71383 0.35615 1.00000
  Y2 Y 0.71383 0.28617 0.64385 1.00000
Get direct link