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Dy4TlRe

Alexandria ALEX

Alex-ID: agm005809463 · Space group: C2/c (#15)

Basic Information

Formula
Dy4TlRe
Alex-ID
agm005809463
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
338.61
ų
Cell a
6.2017
Å
Cell b
7.8635
Å
Cell c
7.8635
Å
α angle
112.50
°
β angle
99.41
°
γ angle
99.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4TlRe
Dy
8.00 · 66.7%
Tl
2.00 · 16.7%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.1689
eV/atom
Corrected total energy
-68.4850
eV
Raw total energy
-68.4850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
12.2191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Dy9Tl4 Dy DyRe2

Computed at

2023-07-28 05:26:01.047995

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: agm005809463).

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 agm005809463
data_agm005809463
_cell_length_a     6.20172
_cell_length_b     7.86353
_cell_length_c     7.86353
_cell_angle_alpha  112.49526
_cell_angle_beta   99.41301
_cell_angle_gamma  99.41298
_cell_volume       338.60693
_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 0.89231 0.64765 0.80066 1.00000
  Dy2 Dy 0.04697 0.93858 0.27681 1.00000
  Dy3 Dy 0.60769 0.19934 0.35235 1.00000
  Dy4 Dy 0.45303 0.72319 0.06142 1.00000
  Dy5 Dy 0.54697 0.27681 0.93858 1.00000
  Dy6 Dy 0.39231 0.80066 0.64765 1.00000
  Dy7 Dy 0.95303 0.06142 0.72319 1.00000
  Dy8 Dy 0.10769 0.35235 0.19934 1.00000
  Tl1 Tl 0.75000 0.62489 0.37511 1.00000
  Tl2 Tl 0.25000 0.37511 0.62489 1.00000
  Re1 Re 0.25000 0.00004 0.99996 1.00000
  Re2 Re 0.75000 0.99996 0.00004 1.00000
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