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Y2AsAu

Alexandria ALEX

Alex-ID: agm005755036 · Space group: Cmcm (#63)

Basic Information

Formula
Y2AsAu
Alex-ID
agm005755036
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
199.06
ų
Cell a
4.1951
Å
Cell b
4.0384
Å
Cell c
11.9221
Å
α angle
99.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2AsAu
Y
4.00 · 50.0%
As
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-1.1720
eV/atom
Corrected total energy
-51.0818
eV
Raw total energy
-51.0818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1014
eV
DOS at Fermi level
5.1923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

YAs YAu

Computed at

2023-07-11 19:17:57.901545

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: agm005755036).

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 agm005755036
data_agm005755036
_cell_length_a     4.19506
_cell_length_b     4.03837
_cell_length_c     11.92212
_cell_angle_alpha  99.75089
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.05734
_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 0.75000 0.68763 0.37527 1.00000
  Y2 Y 0.25000 0.31237 0.62473 1.00000
  Y3 Y 0.75000 0.93044 0.86088 1.00000
  Y4 Y 0.25000 0.06956 0.13912 1.00000
  As1 As 0.25000 0.18965 0.37930 1.00000
  As2 As 0.75000 0.81035 0.62070 1.00000
  Au1 Au 0.25000 0.45547 0.91094 1.00000
  Au2 Au 0.75000 0.54453 0.08906 1.00000
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