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Dy(Er3Tl4)2

Alexandria ALEX

Alex-ID: agm072147229 · Space group: R-3 (#148)

Basic Information

Formula
Dy(Er3Tl4)2
Alex-ID
agm072147229
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
436.73
ų
Cell a
7.9842
Å
Cell b
7.9842
Å
Cell c
7.9842
Å
α angle
70.33
°
β angle
70.33
°
γ angle
70.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Er3Tl4)2
Dy
1.00 · 6.7%
Er
6.00 · 40.0%
Tl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
-0.1688
eV/atom
Corrected total energy
-53.4433
eV
Raw total energy
-53.4433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

ErTl DyEr2Tl3 DyTl3

Computed at

2024-10-06 00:26:41.716003

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: agm072147229).

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 agm072147229
data_agm072147229
_cell_length_a     7.98417
_cell_length_b     7.98417
_cell_length_c     7.98417
_cell_angle_alpha  70.32555
_cell_angle_beta   70.32555
_cell_angle_gamma  70.32555
_cell_volume       436.72645
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.83832 0.58117 0.33851 1.00000
  Er2 Er 0.58117 0.33851 0.83832 1.00000
  Er3 Er 0.33851 0.83832 0.58117 1.00000
  Er4 Er 0.16168 0.41883 0.66149 1.00000
  Er5 Er 0.41883 0.66149 0.16168 1.00000
  Er6 Er 0.66149 0.16168 0.41883 1.00000
  Tl1 Tl 0.70619 0.70619 0.70619 1.00000
  Tl2 Tl 0.29381 0.29381 0.29381 1.00000
  Tl3 Tl 0.16262 0.58904 0.96117 1.00000
  Tl4 Tl 0.58904 0.96117 0.16262 1.00000
  Tl5 Tl 0.96117 0.16262 0.58904 1.00000
  Tl6 Tl 0.83738 0.41096 0.03883 1.00000
  Tl7 Tl 0.41096 0.03883 0.83738 1.00000
  Tl8 Tl 0.03883 0.83738 0.41096 1.00000
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