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LaY2(GaCu)2

Alexandria ALEX

Alex-ID: agm004547488 · Space group: R-3m (#166)

Basic Information

Formula
LaY2(GaCu)2
Alex-ID
agm004547488
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.77
ų
Cell a
4.4530
Å
Cell b
4.4530
Å
Cell c
9.7088
Å
α angle
76.74
°
β angle
76.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY2(GaCu)2
La
1.00 · 14.3%
Y
2.00 · 28.6%
Ga
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.3872
eV/atom
Corrected total energy
-34.9424
eV
Raw total energy
-34.9424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

La2Y3Ga4 YCu2 LaGa YGaCu

Computed at

2022-06-22 02:40:15.634235

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: agm004547488).

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 agm004547488
data_agm004547488
_cell_length_a     4.45299
_cell_length_b     4.45299
_cell_length_c     9.70881
_cell_angle_alpha  76.74254
_cell_angle_beta   76.74254
_cell_angle_gamma  60.00000
_cell_volume       160.77287
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.12550 0.12550 0.62350 1.00000
  Y2 Y 0.87450 0.87450 0.37650 1.00000
  Ga1 Ga 0.74239 0.74239 0.77283 1.00000
  Ga2 Ga 0.25761 0.25761 0.22717 1.00000
  Cu1 Cu 0.59370 0.59370 0.21891 1.00000
  Cu2 Cu 0.40630 0.40630 0.78109 1.00000
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