Navigation

HEAS Data Platform · Materials Science Database

Dy4TlCo2

Alexandria ALEX

Alex-ID: agm003459902 · Space group: P1 (#1)

Basic Information

Formula
Dy4TlCo2
Alex-ID
agm003459902
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
345.26
ų
Cell a
6.9188
Å
Cell b
7.1708
Å
Cell c
9.2854
Å
α angle
129.70
°
β angle
102.15
°
γ angle
85.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4TlCo2
Dy
8.00 · 57.1%
Tl
2.00 · 14.3%
Co
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.1315
eV/atom
Corrected total energy
-71.8985
eV
Raw total energy
-71.8985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
11.5910
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

AB2C4_945_spg1

Decomposition

Dy12TlCo6 Dy2TlCo2 Dy8Tl3Co

Computed at

2022-02-28 20:20:16.170957

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: agm003459902).

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 agm003459902
data_agm003459902
_cell_length_a     6.91879
_cell_length_b     7.17082
_cell_length_c     9.28540
_cell_angle_alpha  129.70184
_cell_angle_beta   102.15299
_cell_angle_gamma  85.91873
_cell_volume       345.26464
_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 0.94619 0.01651 0.20658 1.00000
  Dy2 Dy 0.34707 0.66306 0.24944 1.00000
  Dy3 Dy 0.77708 0.72156 0.73429 1.00000
  Dy4 Dy 0.86939 0.11385 0.60540 1.00000
  Dy5 Dy 0.46270 0.23387 0.34989 1.00000
  Dy6 Dy 0.43347 0.14357 0.75982 1.00000
  Dy7 Dy 0.32303 0.66549 0.86859 1.00000
  Dy8 Dy 0.81190 0.45785 0.14769 1.00000
  Tl1 Tl 0.14240 0.64430 0.51713 1.00000
  Tl2 Tl 0.15286 0.13375 0.97263 1.00000
  Co1 Co 0.71201 0.55718 0.90550 1.00000
  Co2 Co 0.63298 0.84548 0.21407 1.00000
  Co3 Co 0.58366 0.05633 0.02279 1.00000
  Co4 Co 0.05526 0.49718 0.94617 1.00000
Get direct link