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LaYAu2

Alexandria ALEX

Alex-ID: agm069397285 · Space group: P2_1/m (#11)

Basic Information

Formula
LaYAu2
Alex-ID
agm069397285
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
208.36
ų
Cell a
5.8228
Å
Cell b
4.7772
Å
Cell c
7.7675
Å
α angle
90.00
°
β angle
105.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaYAu2
La
2.00 · 25.0%
Y
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.8458
eV/atom
Corrected total energy
-42.6572
eV
Raw total energy
-42.6572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
6.3280
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_833_spg1

Decomposition

YAu LaAu

Computed at

2024-12-06 11:19:33

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: agm069397285).

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 agm069397285
data_agm069397285
_cell_length_a     5.82277
_cell_length_b     4.77724
_cell_length_c     7.76750
_cell_angle_alpha  90.00000
_cell_angle_beta   105.35204
_cell_angle_gamma  90.00000
_cell_volume       208.35703
_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
  La1 La 0.27408 0.75000 0.56491 1.00000
  La2 La 0.72592 0.25000 0.43509 1.00000
  Y1 Y 0.72579 0.25000 0.93999 1.00000
  Y2 Y 0.27421 0.75000 0.06001 1.00000
  Au1 Au 0.18215 0.25000 0.80932 1.00000
  Au2 Au 0.81785 0.75000 0.19068 1.00000
  Au3 Au 0.82932 0.75000 0.72661 1.00000
  Au4 Au 0.17068 0.25000 0.27339 1.00000
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