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La(Y2Er)6

Alexandria ALEX

Alex-ID: agm006100653 · Space group: R-3m (#166)

Basic Information

Formula
La(Y2Er)6
Alex-ID
agm006100653
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
659.09
ų
Cell a
9.3144
Å
Cell b
9.3144
Å
Cell c
9.3144
Å
α angle
107.73
°
β angle
107.73
°
γ angle
107.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Y2Er)6
La
1.00 · 5.3%
Y
12.00 · 63.2%
Er
6.00 · 31.6%

Energy & Stability

Energy above hull
0.4340
eV/atom
Formation energy
0.4265
eV/atom
Corrected total energy
-101.7585
eV
Raw total energy
-101.7585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8132
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

LaY2 YEr5 Y5Er

Computed at

2023-08-30 04:10:30.967109

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: agm006100653).

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 agm006100653
data_agm006100653
_cell_length_a     9.31441
_cell_length_b     9.31441
_cell_length_c     9.31441
_cell_angle_alpha  107.73229
_cell_angle_beta   107.73229
_cell_angle_gamma  107.73229
_cell_volume       659.08849
_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 0.88889 0.11111 0.50000 1.00000
  Y2 Y 0.37489 0.15621 0.37489 1.00000
  Y3 Y 0.37489 0.37489 0.15621 1.00000
  Y4 Y 0.84379 0.62511 0.62511 1.00000
  Y5 Y 0.62511 0.62511 0.84379 1.00000
  Y6 Y 0.62511 0.84379 0.62511 1.00000
  Y7 Y 0.50000 0.88889 0.11111 1.00000
  Y8 Y 0.11111 0.50000 0.88889 1.00000
  Y9 Y 0.11111 0.88889 0.50000 1.00000
  Y10 Y 0.50000 0.11111 0.88889 1.00000
  Y11 Y 0.88889 0.50000 0.11111 1.00000
  Y12 Y 0.15621 0.37489 0.37489 1.00000
  Er1 Er 0.68920 0.26291 0.68920 1.00000
  Er2 Er 0.68920 0.68920 0.26291 1.00000
  Er3 Er 0.26291 0.68920 0.68920 1.00000
  Er4 Er 0.31080 0.31080 0.73709 1.00000
  Er5 Er 0.31080 0.73709 0.31080 1.00000
  Er6 Er 0.73709 0.31080 0.31080 1.00000
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