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CeY2Au3

Alexandria ALEX

Alex-ID: agm037849482 · Space group: Immm (#71)

Basic Information

Formula
CeY2Au3
Alex-ID
agm037849482
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
290.09
ų
Cell a
8.9215
Å
Cell b
8.9215
Å
Cell c
8.9215
Å
α angle
146.51
°
β angle
131.66
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY2Au3
Ce
2.00 · 16.7%
Y
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.7578
eV/atom
Corrected total energy
-66.4773
eV
Raw total energy
-66.4772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
18.6403
Total magnetisation
1.8024
μB

Additional Information

Prototype ID

AB2C3_2131_spg8

Decomposition

CeYAu2 YAu

Computed at

2025-04-14 14:43:07

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: agm037849482).

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 agm037849482
data_agm037849482
_cell_length_a     8.92155
_cell_length_b     8.92155
_cell_length_c     8.92155
_cell_angle_alpha  146.50691
_cell_angle_beta   131.65819
_cell_angle_gamma  60.09009
_cell_volume       290.08575
_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
  Ce1 Ce 0.66260 0.66260 0.00000 1.00000
  Ce2 Ce 0.33740 0.33740 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.83074 0.33074 0.50000 1.00000
  Y4 Y 0.16926 0.66926 0.50000 1.00000
  Au1 Au 0.23441 0.50000 0.73441 1.00000
  Au2 Au 0.76559 0.50000 0.26559 1.00000
  Au3 Au 0.59441 0.83564 0.75876 1.00000
  Au4 Au 0.92312 0.16436 0.75876 1.00000
  Au5 Au 0.07688 0.83564 0.24124 1.00000
  Au6 Au 0.40559 0.16436 0.24124 1.00000
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