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YSc3Au2

Alexandria ALEX

Alex-ID: agm005607013 · Space group: Pmc2_1 (#26)

Basic Information

Formula
YSc3Au2
Alex-ID
agm005607013
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
273.42
ų
Cell a
4.7204
Å
Cell b
6.8354
Å
Cell c
8.4740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSc3Au2
Y
2.00 · 16.7%
Sc
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.6496
eV/atom
Corrected total energy
-71.8198
eV
Raw total energy
-71.8198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
11.1956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

YScAu Sc2Au

Computed at

2023-08-24 19:35:38.801453

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: agm005607013).

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 agm005607013
data_agm005607013
_cell_length_a     4.72044
_cell_length_b     6.83542
_cell_length_c     8.47400
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.42359
_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
  Y1 Y 0.50000 0.51721 0.56802 1.00000
  Y2 Y 0.50000 0.01721 0.43198 1.00000
  Sc1 Sc 0.00000 0.48119 0.93319 1.00000
  Sc2 Sc 0.00000 0.98119 0.06681 1.00000
  Sc3 Sc 0.50000 0.64963 0.16796 1.00000
  Sc4 Sc 0.50000 0.14963 0.83204 1.00000
  Sc5 Sc 0.00000 0.35027 0.31913 1.00000
  Sc6 Sc 0.00000 0.85027 0.68087 1.00000
  Au1 Au 0.50000 0.75155 0.85536 1.00000
  Au2 Au 0.50000 0.25155 0.14464 1.00000
  Au3 Au 0.00000 0.25015 0.65316 1.00000
  Au4 Au 0.00000 0.75015 0.34684 1.00000
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