Navigation

HEAS Data Platform · Materials Science Database

Dy3Sc5Tl

Alexandria ALEX

Alex-ID: agm072479151 · Space group: Cm (#8)

Basic Information

Formula
Dy3Sc5Tl
Alex-ID
agm072479151
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
240.16
ų
Cell a
8.2082
Å
Cell b
8.2082
Å
Cell c
6.1467
Å
α angle
73.70
°
β angle
73.70
°
γ angle
37.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Sc5Tl
Dy
3.00 · 33.3%
Sc
5.00 · 55.6%
Tl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.0375
eV/atom
Corrected total energy
-48.1730
eV
Raw total energy
-48.1730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1183_spg44

Decomposition

DyScTl Dy Sc

Computed at

2024-09-24 19:48:17.448576

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: agm072479151).

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 agm072479151
data_agm072479151
_cell_length_a     8.20825
_cell_length_b     8.20825
_cell_length_c     6.14671
_cell_angle_alpha  73.69582
_cell_angle_beta   73.69582
_cell_angle_gamma  37.38541
_cell_volume       240.15577
_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 0.31959 0.31959 0.70326 1.00000
  Dy2 Dy 0.67252 0.67252 0.99832 1.00000
  Dy3 Dy 0.42657 0.42657 0.13416 1.00000
  Sc1 Sc 0.56035 0.56035 0.55355 1.00000
  Sc2 Sc 0.90949 0.90949 0.83955 1.00000
  Sc3 Sc 0.01183 0.01183 0.29345 1.00000
  Sc4 Sc 0.79808 0.79808 0.39296 1.00000
  Sc5 Sc 0.20575 0.20575 0.29522 1.00000
  Tl1 Tl 0.10435 0.10435 0.78952 1.00000
Get direct link