Navigation

HEAS Data Platform · Materials Science Database

Tb2Sm4Dy2Y

Alexandria ALEX

Alex-ID: agm004558554 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm4Dy2Y
Alex-ID
agm004558554
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.92
ų
Cell a
5.0743
Å
Cell b
8.0285
Å
Cell c
8.0183
Å
α angle
107.51
°
β angle
90.00
°
γ angle
108.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm4Dy2Y
Tb
2.00 · 22.2%
Sm
4.00 · 44.4%
Dy
2.00 · 22.2%
Y
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-43.6494
eV
Raw total energy
-43.6494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_212_spg12

Decomposition

TbSm4Y Tb5Y Tb(SmDy3)2

Computed at

2022-06-19 23:16:02.169647

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: agm004558554).

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 agm004558554
data_agm004558554
_cell_length_a     5.07431
_cell_length_b     8.02853
_cell_length_c     8.01833
_cell_angle_alpha  107.51388
_cell_angle_beta   90.00000
_cell_angle_gamma  108.42222
_cell_volume       293.91640
_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 0.88852 0.77704 0.33226 1.00000
  Tb2 Tb 0.11148 0.22296 0.66774 1.00000
  Sm1 Sm 0.77728 0.55457 0.66727 1.00000
  Sm2 Sm 0.22272 0.44543 0.33273 1.00000
  Sm3 Sm 0.55496 0.10993 0.33294 1.00000
  Sm4 Sm 0.44504 0.89007 0.66706 1.00000
  Dy1 Dy 0.33279 0.66558 0.00042 1.00000
  Dy2 Dy 0.66721 0.33442 0.99958 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
Get direct link