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CaYAu2

Alexandria ALEX

Alex-ID: agm069554239 · Space group: P2_1/m (#11)

Basic Information

Formula
CaYAu2
Alex-ID
agm069554239
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
198.62
ų
Cell a
5.8094
Å
Cell b
4.7522
Å
Cell c
7.6581
Å
α angle
90.00
°
β angle
110.04
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.8381
eV/atom
Corrected total energy
-36.7442
eV
Raw total energy
-36.7442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

YAu CaAu

Computed at

2025-03-18 10:05:40

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: agm069554239).

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 agm069554239
data_agm069554239
_cell_length_a     5.80940
_cell_length_b     4.75223
_cell_length_c     7.65806
_cell_angle_alpha  90.00000
_cell_angle_beta   110.04303
_cell_angle_gamma  90.00000
_cell_volume       198.61640
_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
  Ca1 Ca 0.71536 0.75000 0.68019 1.00000
  Ca2 Ca 0.28464 0.25000 0.31981 1.00000
  Y1 Y 0.26804 0.25000 0.82289 1.00000
  Y2 Y 0.73196 0.75000 0.17711 1.00000
  Au1 Au 0.82205 0.25000 0.96431 1.00000
  Au2 Au 0.17795 0.75000 0.03569 1.00000
  Au3 Au 0.16251 0.75000 0.55326 1.00000
  Au4 Au 0.83749 0.25000 0.44674 1.00000
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