Navigation

HEAS Data Platform · Materials Science Database

Dy4Tl3Ag

Alexandria ALEX

Alex-ID: agm003554065 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Dy4Tl3Ag
Alex-ID
agm003554065
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
219.13
ų
Cell a
3.8214
Å
Cell b
4.8638
Å
Cell c
11.7898
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Tl3Ag
Dy
4.00 · 50.0%
Tl
3.00 · 37.5%
Ag
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.2913
eV/atom
Corrected total energy
-30.6956
eV
Raw total energy
-30.6956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
7.3627
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Dy2TlAg Dy5Tl4Ag

Computed at

2022-03-21 09:58:31.638986

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: agm003554065).

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 agm003554065
data_agm003554065
_cell_length_a     3.82144
_cell_length_b     4.86376
_cell_length_c     11.78978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.13104
_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 0.50000 0.50000 0.34009 1.00000
  Dy2 Dy 0.00000 0.50000 0.86334 1.00000
  Dy3 Dy 0.00000 0.00000 0.14496 1.00000
  Dy4 Dy 0.50000 0.00000 0.65147 1.00000
  Tl1 Tl 0.00000 0.50000 0.58955 1.00000
  Tl2 Tl 0.00000 0.00000 0.41157 1.00000
  Tl3 Tl 0.50000 0.00000 0.91758 1.00000
  Ag1 Ag 0.50000 0.50000 0.08143 1.00000
Get direct link