Navigation

HEAS Data Platform · Materials Science Database

Tb7Dy12Sn

Alexandria ALEX

Alex-ID: agm005806213 · Space group: R-3 (#148)

Basic Information

Formula
Tb7Dy12Sn
Alex-ID
agm005806213
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
660.79
ų
Cell a
8.7112
Å
Cell b
8.7112
Å
Cell c
8.7112
Å
α angle
89.06
°
β angle
89.06
°
γ angle
89.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Dy12Sn
Tb
7.00 · 35.0%
Dy
12.00 · 60.0%
Sn
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2541
eV/atom
Formation energy
0.1530
eV/atom
Corrected total energy
-88.6146
eV
Raw total energy
-88.6146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.2845
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

TbDy5 Tb5Dy Tb3Dy2Sn3

Computed at

2023-07-16 10:34:57.587009

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: agm005806213).

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 agm005806213
data_agm005806213
_cell_length_a     8.71121
_cell_length_b     8.71121
_cell_length_c     8.71121
_cell_angle_alpha  89.06332
_cell_angle_beta   89.06328
_cell_angle_gamma  89.06327
_cell_volume       660.78954
_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 0.21474 0.62617 0.76205 1.00000
  Tb2 Tb 0.37383 0.23795 0.78526 1.00000
  Tb3 Tb 0.23795 0.78526 0.37383 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Tb5 Tb 0.76205 0.21474 0.62617 1.00000
  Tb6 Tb 0.62617 0.76205 0.21474 1.00000
  Tb7 Tb 0.78526 0.37383 0.23795 1.00000
  Dy1 Dy 0.00770 0.33435 0.88864 1.00000
  Dy2 Dy 0.66565 0.11136 0.99230 1.00000
  Dy3 Dy 0.46905 0.12531 0.34104 1.00000
  Dy4 Dy 0.87469 0.65896 0.53095 1.00000
  Dy5 Dy 0.11136 0.99230 0.66565 1.00000
  Dy6 Dy 0.65896 0.53095 0.87469 1.00000
  Dy7 Dy 0.34104 0.46905 0.12531 1.00000
  Dy8 Dy 0.88864 0.00770 0.33435 1.00000
  Dy9 Dy 0.12531 0.34104 0.46905 1.00000
  Dy10 Dy 0.53095 0.87469 0.65896 1.00000
  Dy11 Dy 0.33435 0.88864 0.00770 1.00000
  Dy12 Dy 0.99230 0.66565 0.11136 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Get direct link