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La(YEr)3

Alexandria ALEX

Alex-ID: agm005874086 · Space group: R-3 (#148)

Basic Information

Formula
La(YEr)3
Alex-ID
agm005874086
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
473.46
ų
Cell a
8.8382
Å
Cell b
8.8382
Å
Cell c
8.8382
Å
α angle
58.68
°
β angle
58.68
°
γ angle
58.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(YEr)3
La
2.00 · 14.3%
Y
6.00 · 42.9%
Er
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2153
eV/atom
Formation energy
0.2058
eV/atom
Corrected total energy
-73.1292
eV
Raw total energy
-73.1292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
23.8915
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB3C3_323_spg148

Decomposition

LaY2 YEr5 Y5Er

Computed at

2023-08-06 21:31:16.132091

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: agm005874086).

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 agm005874086
data_agm005874086
_cell_length_a     8.83823
_cell_length_b     8.83823
_cell_length_c     8.83823
_cell_angle_alpha  58.68005
_cell_angle_beta   58.68005
_cell_angle_gamma  58.68005
_cell_volume       473.45571
_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 0.35072 0.35072 0.35072 1.00000
  La2 La 0.64928 0.64928 0.64928 1.00000
  Y1 Y 0.72960 0.57013 0.06332 1.00000
  Y2 Y 0.06332 0.72960 0.57013 1.00000
  Y3 Y 0.57013 0.06332 0.72960 1.00000
  Y4 Y 0.42987 0.93668 0.27040 1.00000
  Y5 Y 0.93668 0.27040 0.42987 1.00000
  Y6 Y 0.27040 0.42987 0.93668 1.00000
  Er1 Er 0.71679 0.17175 0.93441 1.00000
  Er2 Er 0.17175 0.93441 0.71679 1.00000
  Er3 Er 0.93441 0.71679 0.17175 1.00000
  Er4 Er 0.06559 0.28321 0.82825 1.00000
  Er5 Er 0.82825 0.06559 0.28321 1.00000
  Er6 Er 0.28321 0.82825 0.06559 1.00000
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