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Tb6Dy3Mg2

Alexandria ALEX

Alex-ID: agm005606479 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Dy3Mg2
Alex-ID
agm005606479
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.13
ų
Cell a
6.0921
Å
Cell b
6.0955
Å
Cell c
11.2892
Å
α angle
84.81
°
β angle
79.58
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Dy3Mg2
Tb
6.00 · 54.5%
Dy
3.00 · 27.3%
Mg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
0.1208
eV/atom
Corrected total energy
-43.4652
eV
Raw total energy
-43.4652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

TbDy5 TbDyMg Tb5Dy

Computed at

2023-06-12 15:53:43.936090

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: agm005606479).

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 agm005606479
data_agm005606479
_cell_length_a     6.09205
_cell_length_b     6.09546
_cell_length_c     11.28919
_cell_angle_alpha  84.81387
_cell_angle_beta   79.57874
_cell_angle_gamma  60.01849
_cell_volume       357.12541
_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 0.41942 0.66510 0.74172 1.00000
  Tb2 Tb 0.75452 0.00000 0.74199 1.00000
  Tb3 Tb 0.08452 0.33490 0.74172 1.00000
  Tb4 Tb 0.24548 1.00000 0.25801 1.00000
  Tb5 Tb 0.58058 0.33490 0.25828 1.00000
  Tb6 Tb 0.91548 0.66510 0.25828 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.33366 0.33267 1.00000 1.00000
  Dy3 Dy 0.66634 0.66733 0.00000 1.00000
  Mg1 Mg 0.16631 0.66737 0.50000 1.00000
  Mg2 Mg 0.83369 0.33263 0.50000 1.00000
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