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La5Y7

Alexandria ALEX

Alex-ID: agm024503015 · Space group: C2/m (#12)

Basic Information

Formula
La5Y7
Alex-ID
agm024503015
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.57
ų
Cell a
17.6441
Å
Cell b
17.6441
Å
Cell c
6.2827
Å
α angle
86.61
°
β angle
93.39
°
γ angle
167.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Y7
La
5.00 · 41.7%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
0.0072
eV/atom
Corrected total energy
-69.7917
eV
Raw total energy
-69.7917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
17.6698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_651_spg10

Decomposition

La7Y LaY2

Computed at

2024-12-12 11:45:28

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: agm024503015).

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 agm024503015
data_agm024503015
_cell_length_a     17.64407
_cell_length_b     17.64407
_cell_length_c     6.28273
_cell_angle_alpha  86.60813
_cell_angle_beta   93.39187
_cell_angle_gamma  167.95081
_cell_volume       407.57281
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.16603 0.83397 0.05917 1.00000
  La3 La 0.83397 0.16603 0.94083 1.00000
  La4 La 0.66590 0.33410 0.55754 1.00000
  La5 La 0.33410 0.66590 0.44246 1.00000
  Y1 Y 0.24998 0.75002 0.74995 1.00000
  Y2 Y 0.75002 0.24998 0.25005 1.00000
  Y3 Y 0.58283 0.41717 0.86567 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.41717 0.58283 0.13433 1.00000
  Y6 Y 0.91706 0.08294 0.63282 1.00000
  Y7 Y 0.08294 0.91706 0.36718 1.00000
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