Navigation

HEAS Data Platform · Materials Science Database

Dy4TlIn2Ag

Alexandria ALEX

Alex-ID: agm004799720 · Space group: R-3m (#166)

Basic Information

Formula
Dy4TlIn2Ag
Alex-ID
agm004799720
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.35
ų
Cell a
5.2892
Å
Cell b
5.2892
Å
Cell c
9.2034
Å
α angle
73.30
°
β angle
73.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4TlIn2Ag
Dy
4.00 · 50.0%
Tl
1.00 · 12.5%
In
2.00 · 25.0%
Ag
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.3783
eV/atom
Corrected total energy
-32.1983
eV
Raw total energy
-32.1983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
7.8321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Dy5In4Ag Dy3In2Ag Dy5Tl4Ag

Computed at

2022-07-12 07:12:21.903855

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: agm004799720).

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 agm004799720
data_agm004799720
_cell_length_a     5.28922
_cell_length_b     5.28922
_cell_length_c     9.20336
_cell_angle_alpha  73.30045
_cell_angle_beta   73.30045
_cell_angle_gamma  60.00000
_cell_volume       210.34519
_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 0.37775 0.37775 0.86675 1.00000
  Dy2 Dy 0.87268 0.87268 0.38195 1.00000
  Dy3 Dy 0.12732 0.12732 0.61805 1.00000
  Dy4 Dy 0.62225 0.62225 0.13325 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75125 0.75125 0.74626 1.00000
  In2 In 0.24875 0.24875 0.25374 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
Get direct link