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Dy5Er3Tl

Alexandria ALEX

Alex-ID: agm003564346 · Space group: C2/m (#12)

Basic Information

Formula
Dy5Er3Tl
Alex-ID
agm003564346
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
644.35
ų
Cell a
8.2476
Å
Cell b
8.2476
Å
Cell c
12.8241
Å
α angle
60.76
°
β angle
60.76
°
γ angle
86.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Er3Tl
Dy
10.00 · 55.6%
Er
6.00 · 33.3%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4862
eV/atom
Formation energy
0.3934
eV/atom
Corrected total energy
-71.0653
eV
Raw total energy
-71.0653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
28.2089
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C5_213_spg12

Decomposition

Dy9Tl4 Dy5Er4 Dy3Er2Tl3

Computed at

2022-03-25 00:57:42.395497

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: agm003564346).

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 agm003564346
data_agm003564346
_cell_length_a     8.24760
_cell_length_b     8.24760
_cell_length_c     12.82414
_cell_angle_alpha  60.75994
_cell_angle_beta   60.75994
_cell_angle_gamma  86.91183
_cell_volume       644.34905
_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 0.86515 0.34600 0.21404 1.00000
  Dy2 Dy 0.26710 0.73290 0.00000 1.00000
  Dy3 Dy 0.68055 0.68055 0.05893 1.00000
  Dy4 Dy 0.34075 0.34075 0.40755 1.00000
  Dy5 Dy 0.65925 0.65925 0.59245 1.00000
  Dy6 Dy 0.31945 0.31945 0.94107 1.00000
  Dy7 Dy 0.34600 0.86515 0.21404 1.00000
  Dy8 Dy 0.73290 0.26710 0.00000 1.00000
  Dy9 Dy 0.13485 0.65400 0.78596 1.00000
  Dy10 Dy 0.65400 0.13485 0.78596 1.00000
  Er1 Er 0.68431 0.68431 0.81703 1.00000
  Er2 Er 0.66724 0.66724 0.32916 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.00000 0.50000 1.00000
  Er5 Er 0.31569 0.31569 0.18297 1.00000
  Er6 Er 0.33276 0.33276 0.67084 1.00000
  Tl1 Tl 0.03690 0.03690 0.73231 1.00000
  Tl2 Tl 0.96310 0.96310 0.26769 1.00000
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