Navigation

HEAS Data Platform · Materials Science Database

Dy4Tl8Ni

Alexandria ALEX

Alex-ID: agm097490689 · Space group: C2 (#5)

Basic Information

Formula
Dy4Tl8Ni
Alex-ID
agm097490689
Elements
3
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
359.21
ų
Cell a
4.7873
Å
Cell b
9.3220
Å
Cell c
9.3171
Å
α angle
59.89
°
β angle
92.61
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Tl8Ni
Dy
4.00 · 30.8%
Tl
8.00 · 61.5%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
-0.1130
eV/atom
Corrected total energy
-44.5983
eV
Raw total energy
-44.5983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0605
eV
DOS at Fermi level
6.0192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Dy11Tl9Ni4 DyTl3 Dy2TlNi2

Computed at

2025-06-17 12:21:49

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: agm097490689).

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 agm097490689
data_agm097490689
_cell_length_a     4.78728
_cell_length_b     9.32203
_cell_length_c     9.31706
_cell_angle_alpha  59.89224
_cell_angle_beta   92.61090
_cell_angle_gamma  90.06207
_cell_volume       359.20907
_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 0.00008 0.07240 0.00121 1.00000
  Dy2 Dy 0.00164 0.44975 0.99944 1.00000
  Dy3 Dy 0.93323 0.48216 0.54380 1.00000
  Dy4 Dy 0.06665 0.02317 0.45601 1.00000
  Tl1 Tl 0.54615 0.15818 0.19176 1.00000
  Tl2 Tl 0.76619 0.67513 0.13856 1.00000
  Tl3 Tl 0.63768 0.72329 0.66363 1.00000
  Tl4 Tl 0.65501 0.10899 0.67061 1.00000
  Tl5 Tl 0.34992 0.77997 0.32880 1.00000
  Tl6 Tl 0.35808 0.38591 0.33822 1.00000
  Tl7 Tl 0.45417 0.34824 0.80812 1.00000
  Tl8 Tl 0.23110 0.81598 0.86047 1.00000
  Ni1 Ni 0.50010 0.97683 0.99938 1.00000
Get direct link