Navigation

HEAS Data Platform · Materials Science Database

Tb2Dy6Mg

Alexandria ALEX

Alex-ID: agm005646633 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy6Mg
Alex-ID
agm005646633
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
575.97
ų
Cell a
7.0403
Å
Cell b
8.6158
Å
Cell c
14.5301
Å
α angle
139.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy6Mg
Tb
4.00 · 22.2%
Dy
12.00 · 66.7%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1717
eV/atom
Formation energy
0.1472
eV/atom
Corrected total energy
-74.3144
eV
Raw total energy
-74.3144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
24.6163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2022_spg12

Decomposition

TbDy5 TbDyMg

Computed at

2023-07-08 17:21:34.351411

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: agm005646633).

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 agm005646633
data_agm005646633
_cell_length_a     7.04031
_cell_length_b     8.61585
_cell_length_c     14.53007
_cell_angle_alpha  139.19443
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       575.96927
_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 0.49994 0.23145 0.24096 1.00000
  Tb2 Tb 0.99994 0.26855 0.25904 1.00000
  Tb3 Tb 0.00006 0.73145 0.74096 1.00000
  Tb4 Tb 0.50006 0.76855 0.75904 1.00000
  Dy1 Dy 0.99985 0.25060 0.82439 1.00000
  Dy2 Dy 0.25649 0.25082 0.45717 1.00000
  Dy3 Dy 0.24355 0.24911 0.04278 1.00000
  Dy4 Dy 0.74355 0.25089 0.45722 1.00000
  Dy5 Dy 0.75649 0.24918 0.04283 1.00000
  Dy6 Dy 0.49985 0.24940 0.67561 1.00000
  Dy7 Dy 0.00015 0.74940 0.17561 1.00000
  Dy8 Dy 0.74351 0.74918 0.54283 1.00000
  Dy9 Dy 0.75645 0.75089 0.95722 1.00000
  Dy10 Dy 0.25645 0.74911 0.54278 1.00000
  Dy11 Dy 0.24351 0.75082 0.95717 1.00000
  Dy12 Dy 0.50015 0.75060 0.32439 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
Get direct link