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LaY7

Alexandria ALEX

Alex-ID: agm015279232 · Space group: C2/m (#12)

Basic Information

Formula
LaY7
Alex-ID
agm015279232
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.80
ų
Cell a
12.1607
Å
Cell b
12.1607
Å
Cell c
6.2344
Å
α angle
75.08
°
β angle
104.92
°
γ angle
162.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY7
La
1.00 · 12.5%
Y
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.0001
eV/atom
Corrected total energy
-50.1695
eV
Raw total energy
-50.1695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
11.1787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_13_spg71

Decomposition

LaY2 Y

Computed at

2025-01-03 21:15:08

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: agm015279232).

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 agm015279232
data_agm015279232
_cell_length_a     12.16070
_cell_length_b     12.16070
_cell_length_c     6.23443
_cell_angle_alpha  75.07668
_cell_angle_beta   104.92332
_cell_angle_gamma  162.89601
_cell_volume       261.79953
_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 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.37395 0.62605 0.70903 1.00000
  Y3 Y 0.62605 0.37395 0.29097 1.00000
  Y4 Y 0.12596 0.87404 0.79057 1.00000
  Y5 Y 0.87404 0.12596 0.20943 1.00000
  Y6 Y 0.25000 0.75000 0.25063 1.00000
  Y7 Y 0.75000 0.25000 0.74937 1.00000
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