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LaYEr3

Alexandria ALEX

Alex-ID: agm003705276 · Space group: C2/m (#12)

Basic Information

Formula
LaYEr3
Alex-ID
agm003705276
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.57
ų
Cell a
5.4512
Å
Cell b
7.0475
Å
Cell c
8.8526
Å
α angle
90.07
°
β angle
107.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaYEr3
La
2.00 · 20.0%
Y
2.00 · 20.0%
Er
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
0.0751
eV/atom
Corrected total energy
-49.4069
eV
Raw total energy
-49.4069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
19.5059
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC3_2436_spg12

Decomposition

LaY2 YEr5 LaEr2

Computed at

2022-04-18 04:57:05.543846

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: agm003705276).

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 agm003705276
data_agm003705276
_cell_length_a     5.45116
_cell_length_b     7.04745
_cell_length_c     8.85264
_cell_angle_alpha  90.06595
_cell_angle_beta   107.93171
_cell_angle_gamma  90.00000
_cell_volume       323.56935
_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 0.80114 0.75222 0.60227 1.00000
  La2 La 0.19886 0.24778 0.39773 1.00000
  Y1 Y 0.60540 0.50277 0.21079 1.00000
  Y2 Y 0.39460 0.49723 0.78921 1.00000
  Er1 Er 0.00215 0.75107 0.00430 1.00000
  Er2 Er 0.99785 0.24893 0.99570 1.00000
  Er3 Er 0.39528 0.00399 0.79055 1.00000
  Er4 Er 0.60472 0.99601 0.20945 1.00000
  Er5 Er 0.19820 0.75035 0.39641 1.00000
  Er6 Er 0.80180 0.24965 0.60359 1.00000
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