Navigation

HEAS Data Platform · Materials Science Database

Tb2SmDyY5

Alexandria ALEX

Alex-ID: agm005153993 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Tb2SmDyY5
Alex-ID
agm005153993
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
588.54
ų
Cell a
8.8446
Å
Cell b
8.8446
Å
Cell c
9.7835
Å
α angle
116.87
°
β angle
116.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmDyY5
Tb
4.00 · 22.2%
Sm
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2857
eV/atom
Formation energy
0.2743
eV/atom
Corrected total energy
-96.8766
eV
Raw total energy
-96.8766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.2332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Tb2SmY6 Tb2Y7 Tb5Y Tb(SmDy3)2

Computed at

2023-01-19 17:36:26.820817

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: agm005153993).

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 agm005153993
data_agm005153993
_cell_length_a     8.84457
_cell_length_b     8.84457
_cell_length_c     9.78350
_cell_angle_alpha  116.87302
_cell_angle_beta   116.87302
_cell_angle_gamma  90.00000
_cell_volume       588.53969
_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 0.11427 0.38573 0.00000 1.00000
  Tb2 Tb 0.61427 0.11427 1.00000 1.00000
  Tb3 Tb 0.38573 0.88573 0.00000 1.00000
  Tb4 Tb 0.88573 0.61427 0.00000 1.00000
  Sm1 Sm 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.92849 0.42849 0.26874 1.00000
  Y2 Y 0.65974 0.15974 0.73126 1.00000
  Y3 Y 0.07151 0.57151 0.73126 1.00000
  Y4 Y 0.15974 0.07151 0.73126 1.00000
  Y5 Y 0.57151 0.65974 0.73126 1.00000
  Y6 Y 0.84026 0.92849 0.26874 1.00000
  Y7 Y 0.42849 0.34026 0.26874 1.00000
  Y8 Y 0.34026 0.84026 0.26874 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
Get direct link