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Dy(ScTl)2

Alexandria ALEX

Alex-ID: agm005874792 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Dy(ScTl)2
Alex-ID
agm005874792
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
136.83
ų
Cell a
4.7459
Å
Cell b
4.7459
Å
Cell c
6.5567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(ScTl)2
Dy
1.00 · 20.0%
Sc
2.00 · 40.0%
Tl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3896
eV/atom
Formation energy
0.0786
eV/atom
Corrected total energy
-21.6064
eV
Raw total energy
-21.6064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
4.9859
Total magnetisation
1.3581
μB

Additional Information

Prototype ID

AB2C2_476_spg65

Decomposition

Sc2Tl Dy3Sc2Tl3 Dy2Sc3Tl4

Computed at

2023-08-04 07:50:26.462896

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: agm005874792).

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 agm005874792
data_agm005874792
_cell_length_a     4.74593
_cell_length_b     4.74592
_cell_length_c     6.55674
_cell_angle_alpha  90.00035
_cell_angle_beta   90.00114
_cell_angle_gamma  112.10748
_cell_volume       136.82527
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.17824 0.82176 0.50000 1.00000
  Sc2 Sc 0.82176 0.17824 0.50000 1.00000
  Tl1 Tl 0.49999 0.49999 0.74685 1.00000
  Tl2 Tl 0.50001 0.50001 0.25315 1.00000
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