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DySc2Au3

Alexandria ALEX

Alex-ID: agm016574598 · Space group: Cmmm (#65)

Basic Information

Formula
DySc2Au3
Alex-ID
agm016574598
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
251.34
ų
Cell a
7.6819
Å
Cell b
7.6819
Å
Cell c
7.0992
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySc2Au3
Dy
2.00 · 16.7%
Sc
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.8085
eV/atom
Corrected total energy
-63.8995
eV
Raw total energy
-63.8995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
7.7444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

ScAu DyAu

Computed at

2025-04-15 08:56:33

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: agm016574598).

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 agm016574598
data_agm016574598
_cell_length_a     7.68192
_cell_length_b     7.68192
_cell_length_c     7.09917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13363
_cell_volume       251.34086
_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 0.83594 0.16406 0.50000 1.00000
  Dy2 Dy 0.16406 0.83594 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.83105 0.16895 0.00000 1.00000
  Sc4 Sc 0.16895 0.83105 0.00000 1.00000
  Au1 Au 0.33793 0.66207 0.23373 1.00000
  Au2 Au 0.00000 0.00000 0.76896 1.00000
  Au3 Au 0.66207 0.33793 0.76627 1.00000
  Au4 Au 0.33793 0.66207 0.76627 1.00000
  Au5 Au 0.66207 0.33793 0.23373 1.00000
  Au6 Au 0.00000 0.00000 0.23104 1.00000
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