Navigation

HEAS Data Platform · Materials Science Database

Dy12Er6Tl

Alexandria ALEX

Alex-ID: agm006111702 · Space group: R-3 (#148)

Basic Information

Formula
Dy12Er6Tl
Alex-ID
agm006111702
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
582.06
ų
Cell a
9.2921
Å
Cell b
9.2921
Å
Cell c
9.2921
Å
α angle
110.92
°
β angle
110.92
°
γ angle
110.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Er6Tl
Dy
12.00 · 63.2%
Er
6.00 · 31.6%
Tl
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.0035
eV/atom
Corrected total energy
-85.0552
eV
Raw total energy
-85.0552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.5386
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB6C12_73_spg166

Decomposition

Dy9Tl4 Dy5Er4 Dy7Er2

Computed at

2023-08-25 20:24:06.067386

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: agm006111702).

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 agm006111702
data_agm006111702
_cell_length_a     9.29210
_cell_length_b     9.29210
_cell_length_c     9.29210
_cell_angle_alpha  110.92312
_cell_angle_beta   110.92311
_cell_angle_gamma  110.92311
_cell_volume       582.05942
_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 0.37210 0.05373 0.58505 1.00000
  Dy2 Dy 0.05373 0.58505 0.37210 1.00000
  Dy3 Dy 0.58505 0.37210 0.05373 1.00000
  Dy4 Dy 0.62790 0.94627 0.41495 1.00000
  Dy5 Dy 0.94627 0.41495 0.62790 1.00000
  Dy6 Dy 0.41495 0.62790 0.94627 1.00000
  Dy7 Dy 0.26476 0.89676 0.84462 1.00000
  Dy8 Dy 0.15538 0.73524 0.10324 1.00000
  Dy9 Dy 0.10324 0.15538 0.73524 1.00000
  Dy10 Dy 0.73524 0.10324 0.15538 1.00000
  Dy11 Dy 0.84462 0.26476 0.89676 1.00000
  Dy12 Dy 0.89676 0.84462 0.26476 1.00000
  Er1 Er 0.21261 0.31592 0.47293 1.00000
  Er2 Er 0.68408 0.52707 0.78739 1.00000
  Er3 Er 0.52707 0.78739 0.68408 1.00000
  Er4 Er 0.78739 0.68408 0.52707 1.00000
  Er5 Er 0.31592 0.47293 0.21261 1.00000
  Er6 Er 0.47293 0.21261 0.31592 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Get direct link