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Dy6ErTl4

Alexandria ALEX

Alex-ID: agm003662455 · Space group: I-42m (#121)

Basic Information

Formula
Dy6ErTl4
Alex-ID
agm003662455
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
339.14
ų
Cell a
9.4717
Å
Cell b
9.4717
Å
Cell c
9.4717
Å
α angle
56.90
°
β angle
140.63
°
γ angle
140.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6ErTl4
Dy
6.00 · 54.5%
Er
1.00 · 9.1%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-0.1279
eV/atom
Corrected total energy
-43.0568
eV
Raw total energy
-43.0568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
10.1550
Total magnetisation
1.2333
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

Dy9Tl4 Dy5Tl3 Dy3Er2Tl3

Computed at

2022-04-08 11:35:15.874717

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: agm003662455).

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 agm003662455
data_agm003662455
_cell_length_a     9.47174
_cell_length_b     9.47174
_cell_length_c     9.47174
_cell_angle_alpha  56.90229
_cell_angle_beta   140.62715
_cell_angle_gamma  140.62715
_cell_volume       339.14028
_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 1.00000 0.91542 0.44385 1.00000
  Dy2 Dy 1.00000 0.44385 0.91542 1.00000
  Dy3 Dy 0.52843 0.08458 0.08458 1.00000
  Dy4 Dy 0.50000 0.00000 0.50000 1.00000
  Dy5 Dy 0.47157 0.55615 0.55615 1.00000
  Dy6 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.10846 0.62262 1.00000
  Tl2 Tl 0.48584 0.37738 0.37738 1.00000
  Tl3 Tl 0.00000 0.62262 0.10846 1.00000
  Tl4 Tl 0.51416 0.89154 0.89154 1.00000
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