Navigation

HEAS Data Platform · Materials Science Database

Tb6Dy2Y

Alexandria ALEX

Alex-ID: agm030651928 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Dy2Y
Alex-ID
agm030651928
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.67
ų
Cell a
9.5158
Å
Cell b
9.5158
Å
Cell c
9.5374
Å
α angle
64.65
°
β angle
115.35
°
γ angle
158.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Dy2Y
Tb
6.00 · 66.7%
Dy
2.00 · 22.2%
Y
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-43.4450
eV
Raw total energy
-43.4450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_558_spg2

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2025-04-01 23:40:31

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: agm030651928).

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 agm030651928
data_agm030651928
_cell_length_a     9.51578
_cell_length_b     9.51578
_cell_length_c     9.53738
_cell_angle_alpha  64.64708
_cell_angle_beta   115.35292
_cell_angle_gamma  158.27626
_cell_volume       287.66671
_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 0.85160 0.14840 0.33257 1.00000
  Tb2 Tb 0.14840 0.85160 0.66743 1.00000
  Tb3 Tb 0.81478 0.18522 0.66681 1.00000
  Tb4 Tb 0.18522 0.81478 0.33319 1.00000
  Tb5 Tb 0.51857 0.48143 0.33416 1.00000
  Tb6 Tb 0.48143 0.51857 0.66584 1.00000
  Dy1 Dy 0.33300 0.66700 0.00013 1.00000
  Dy2 Dy 0.66700 0.33300 0.99987 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
Get direct link