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La(YEr3)2

Alexandria ALEX

Alex-ID: agm035530209 · Space group: C2/m (#12)

Basic Information

Formula
La(YEr3)2
Alex-ID
agm035530209
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.63
ų
Cell a
9.4551
Å
Cell b
9.4551
Å
Cell c
9.5032
Å
α angle
64.81
°
β angle
115.19
°
γ angle
158.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(YEr3)2
La
1.00 · 11.1%
Y
2.00 · 22.2%
Er
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
0.0004
eV/atom
Corrected total energy
-45.2275
eV
Raw total energy
-45.2275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6020
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB2C6_1157_spg12

Decomposition

LaY2 YEr5 LaEr2

Computed at

2024-12-04 17:15:08

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: agm035530209).

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 agm035530209
data_agm035530209
_cell_length_a     9.45506
_cell_length_b     9.45506
_cell_length_c     9.50323
_cell_angle_alpha  64.80846
_cell_angle_beta   115.19154
_cell_angle_gamma  158.17531
_cell_volume       284.62594
_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 0.33171 0.66829 0.99853 1.00000
  Y2 Y 0.66829 0.33171 0.00147 1.00000
  Er1 Er 0.85270 0.14730 0.33661 1.00000
  Er2 Er 0.14730 0.85270 0.66339 1.00000
  Er3 Er 0.81357 0.18643 0.66236 1.00000
  Er4 Er 0.18643 0.81357 0.33764 1.00000
  Er5 Er 0.51939 0.48061 0.33740 1.00000
  Er6 Er 0.48061 0.51939 0.66260 1.00000
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