Navigation

HEAS Data Platform · Materials Science Database

Dy6Tm2Zn

Alexandria ALEX

Alex-ID: agm003490337 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Dy6Tm2Zn
Alex-ID
agm003490337
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
529.17
ų
Cell a
5.3028
Å
Cell b
9.9723
Å
Cell c
10.0067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Tm2Zn
Dy
12.00 · 66.7%
Tm
4.00 · 22.2%
Zn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
0.0191
eV/atom
Corrected total energy
-75.3443
eV
Raw total energy
-75.3443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
28.3638
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

DyTmZn Dy5Tm

Computed at

2022-04-25 15:31:34.837697

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: agm003490337).

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 agm003490337
data_agm003490337
_cell_length_a     5.30280
_cell_length_b     9.97233
_cell_length_c     10.00670
_cell_angle_alpha  90.00466
_cell_angle_beta   90.00169
_cell_angle_gamma  90.00013
_cell_volume       529.16786
_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
  Dy1 Dy 0.00003 0.03952 0.18553 1.00000
  Dy2 Dy 0.99979 0.68537 0.54460 1.00000
  Dy3 Dy 0.99985 0.62340 0.87936 1.00000
  Dy4 Dy 0.50016 0.12341 0.62064 1.00000
  Dy5 Dy 0.50021 0.18536 0.95540 1.00000
  Dy6 Dy 0.49997 0.53952 0.31447 1.00000
  Dy7 Dy 0.99997 0.96048 0.81447 1.00000
  Dy8 Dy 0.00021 0.31463 0.45540 1.00000
  Dy9 Dy 0.00015 0.37660 0.12064 1.00000
  Dy10 Dy 0.49984 0.87659 0.37936 1.00000
  Dy11 Dy 0.49979 0.81464 0.04460 1.00000
  Dy12 Dy 0.50003 0.46048 0.68553 1.00000
  Tm1 Tm 0.00022 0.28712 0.78214 1.00000
  Tm2 Tm 0.49978 0.78714 0.71783 1.00000
  Tm3 Tm 0.50022 0.21286 0.28217 1.00000
  Tm4 Tm 0.99978 0.71288 0.21786 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
Get direct link