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Dy4TlNi

Alexandria ALEX

Alex-ID: agm005807082 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Dy4TlNi
Alex-ID
agm005807082
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
628.61
ų
Cell a
9.6154
Å
Cell b
9.6154
Å
Cell c
9.6154
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4TlNi
Dy
16.00 · 66.7%
Tl
4.00 · 16.7%
Ni
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.3104
eV/atom
Corrected total energy
-113.7107
eV
Raw total energy
-113.7107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Dy5Tl4 Dy14(TlNi)3 DyNi

Computed at

2023-07-30 19:30:55.797489

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: agm005807082).

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 agm005807082
data_agm005807082
_cell_length_a     9.61537
_cell_length_b     9.61537
_cell_length_c     9.61537
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       628.61223
_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 0.40184 0.40184 0.40184 1.00000
  Dy2 Dy 0.79449 0.40184 0.40184 1.00000
  Dy3 Dy 0.40184 0.79449 0.40184 1.00000
  Dy4 Dy 0.40184 0.40184 0.79449 1.00000
  Dy5 Dy 0.56308 0.56308 0.93692 1.00000
  Dy6 Dy 0.93692 0.93692 0.56308 1.00000
  Dy7 Dy 0.56308 0.93692 0.56308 1.00000
  Dy8 Dy 0.93692 0.56308 0.93692 1.00000
  Dy9 Dy 0.93692 0.56308 0.56308 1.00000
  Dy10 Dy 0.56308 0.93692 0.93692 1.00000
  Dy11 Dy 0.18840 0.18840 0.81160 1.00000
  Dy12 Dy 0.81160 0.81160 0.18840 1.00000
  Dy13 Dy 0.18840 0.81160 0.18840 1.00000
  Dy14 Dy 0.81160 0.18840 0.81160 1.00000
  Dy15 Dy 0.81160 0.18840 0.18840 1.00000
  Dy16 Dy 0.18840 0.81160 0.81160 1.00000
  Tl1 Tl 0.16466 0.16466 0.16466 1.00000
  Tl2 Tl 0.50603 0.16466 0.16466 1.00000
  Tl3 Tl 0.16466 0.50603 0.16466 1.00000
  Tl4 Tl 0.16466 0.16466 0.50603 1.00000
  Ni1 Ni 0.60723 0.60723 0.60723 1.00000
  Ni2 Ni 0.17830 0.60723 0.60723 1.00000
  Ni3 Ni 0.60723 0.17830 0.60723 1.00000
  Ni4 Ni 0.60723 0.60723 0.17830 1.00000
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