Navigation

HEAS Data Platform · Materials Science Database

DyTlNi

Alexandria ALEX

Alex-ID: agm005669818 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
DyTlNi
Alex-ID
agm005669818
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
378.30
ų
Cell a
3.7028
Å
Cell b
7.6914
Å
Cell c
13.2831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTlNi
Dy
6.00 · 33.3%
Tl
6.00 · 33.3%
Ni
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.3577
eV/atom
Corrected total energy
-82.9617
eV
Raw total energy
-82.9616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
14.7250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9681_spg51

Decomposition

Dy2TlNi2 Tl

Computed at

2023-06-17 22:47:19.123280

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: agm005669818).

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 agm005669818
data_agm005669818
_cell_length_a     3.70278
_cell_length_b     7.69145
_cell_length_c     13.28312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.29933
_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 0.21799 0.95343 1.00000
  Dy2 Dy 0.00000 0.78201 0.04657 1.00000
  Dy3 Dy 0.00000 0.21799 0.54657 1.00000
  Dy4 Dy 0.00000 0.78201 0.45343 1.00000
  Dy5 Dy 0.00000 0.15000 0.25000 1.00000
  Dy6 Dy 0.00000 0.85000 0.75000 1.00000
  Tl1 Tl 0.50000 0.42337 0.11750 1.00000
  Tl2 Tl 0.50000 0.57663 0.88250 1.00000
  Tl3 Tl 0.50000 0.42337 0.38250 1.00000
  Tl4 Tl 0.50000 0.57663 0.61750 1.00000
  Tl5 Tl 0.50000 0.81350 0.25000 1.00000
  Tl6 Tl 0.50000 0.18650 0.75000 1.00000
  Ni1 Ni 0.50000 0.05656 0.08852 1.00000
  Ni2 Ni 0.50000 0.94344 0.91148 1.00000
  Ni3 Ni 0.50000 0.05656 0.41148 1.00000
  Ni4 Ni 0.50000 0.94344 0.58852 1.00000
  Ni5 Ni 0.00000 0.55213 0.25000 1.00000
  Ni6 Ni 0.00000 0.44787 0.75000 1.00000
Get direct link