Navigation

HEAS Data Platform · Materials Science Database

Ac2Dy3Tl4

Alexandria ALEX

Alex-ID: agm005684309 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Dy3Tl4
Alex-ID
agm005684309
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
578.10
ų
Cell a
8.2837
Å
Cell b
8.5908
Å
Cell c
8.5632
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Dy3Tl4
Ac
4.00 · 22.2%
Dy
6.00 · 33.3%
Tl
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3653
eV/atom
Corrected total energy
-69.5609
eV
Raw total energy
-69.5609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ac2Dy3Tl4

Computed at

2023-06-27 00:03:57.420848

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: agm005684309).

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 agm005684309
data_agm005684309
_cell_length_a     8.28372
_cell_length_b     8.59076
_cell_length_c     8.56315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.43782
_cell_volume       578.10216
_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
  Ac1 Ac 0.56566 0.18999 0.32166 1.00000
  Ac2 Ac 0.93434 0.81001 0.82166 1.00000
  Ac3 Ac 0.43434 0.81001 0.67834 1.00000
  Ac4 Ac 0.06566 0.18999 0.17834 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.74930 0.24855 0.83524 1.00000
  Dy4 Dy 0.75070 0.75145 0.33524 1.00000
  Dy5 Dy 0.25070 0.75145 0.16476 1.00000
  Dy6 Dy 0.24930 0.24855 0.66476 1.00000
  Tl1 Tl 0.85687 0.08303 0.54196 1.00000
  Tl2 Tl 0.64313 0.91697 0.04196 1.00000
  Tl3 Tl 0.14313 0.91697 0.45804 1.00000
  Tl4 Tl 0.35687 0.08303 0.95804 1.00000
  Tl5 Tl 0.86651 0.50082 0.12814 1.00000
  Tl6 Tl 0.63349 0.49918 0.62814 1.00000
  Tl7 Tl 0.13349 0.49918 0.87186 1.00000
  Tl8 Tl 0.36651 0.50082 0.37186 1.00000
Get direct link