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Dy6Er2Tl

Alexandria ALEX

Alex-ID: agm005681334 · Space group: Ibam (#72)

Basic Information

Formula
Dy6Er2Tl
Alex-ID
agm005681334
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
545.74
ų
Cell a
6.0954
Å
Cell b
11.2520
Å
Cell c
11.2520
Å
α angle
47.78
°
β angle
105.74
°
γ angle
105.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Er2Tl
Dy
12.00 · 66.7%
Er
4.00 · 22.2%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-77.8802
eV
Raw total energy
-77.8802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0410
eV
DOS at Fermi level
22.8729
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

Dy9Tl4 Dy5Er4 Dy7Er2

Computed at

2023-07-07 04:46:45.626404

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: agm005681334).

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 agm005681334
data_agm005681334
_cell_length_a     6.09536
_cell_length_b     11.25201
_cell_length_c     11.25201
_cell_angle_alpha  47.77709
_cell_angle_beta   105.74384
_cell_angle_gamma  105.74244
_cell_volume       545.74417
_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 0.72267 0.50655 0.65202 1.00000
  Dy2 Dy 0.77733 0.34798 0.49345 1.00000
  Dy3 Dy 0.27733 0.49345 0.34798 1.00000
  Dy4 Dy 0.22267 0.65202 0.50655 1.00000
  Dy5 Dy 0.91896 0.91917 0.41860 1.00000
  Dy6 Dy 0.58103 0.58140 0.08084 1.00000
  Dy7 Dy 0.08104 0.08083 0.58140 1.00000
  Dy8 Dy 0.41897 0.41860 0.91916 1.00000
  Dy9 Dy 0.06627 0.84670 0.99409 1.00000
  Dy10 Dy 0.43372 0.00591 0.15330 1.00000
  Dy11 Dy 0.93373 0.15330 0.00591 1.00000
  Dy12 Dy 0.56628 0.99409 0.84670 1.00000
  Er1 Er 0.06338 0.67054 0.82885 1.00000
  Er2 Er 0.43663 0.17114 0.32946 1.00000
  Er3 Er 0.93662 0.32946 0.17115 1.00000
  Er4 Er 0.56337 0.82886 0.67054 1.00000
  Tl1 Tl 0.25000 0.24905 0.75095 1.00000
  Tl2 Tl 0.75000 0.75095 0.24905 1.00000
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