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CaYAu2

Alexandria ALEX

Alex-ID: agm002812944 · Space group: I-42d (#122)

Basic Information

Formula
CaYAu2
Alex-ID
agm002812944
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
224.17
ų
Cell a
7.7503
Å
Cell b
7.7503
Å
Cell c
6.6304
Å
α angle
54.24
°
β angle
54.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYAu2
Y
2.00 · 25.0%
Ca
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3749
eV/atom
Formation energy
-0.4726
eV/atom
Corrected total energy
-33.8206
eV
Raw total energy
-33.8206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
5.7771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1063_spg122

Decomposition

YAu CaAu

Computed at

2016-03-15 15:15:02

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: agm002812944).

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 agm002812944
data_agm002812944
_cell_length_a     7.75031
_cell_length_b     7.75031
_cell_length_c     6.63036
_cell_angle_alpha  54.23540
_cell_angle_beta   54.23540
_cell_angle_gamma  90.00000
_cell_volume       224.17229
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.63225 0.12500 0.25000 1.00000
  Au2 Au 0.11775 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.36775 0.75000 1.00000
  Au4 Au 0.87500 0.88225 0.75000 1.00000
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