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LaYEr5

Alexandria ALEX

Alex-ID: agm005756137 · Space group: Imma (#74)

Basic Information

Formula
LaYEr5
Alex-ID
agm005756137
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
463.69
ų
Cell a
7.0873
Å
Cell b
8.8329
Å
Cell c
8.8329
Å
α angle
80.17
°
β angle
66.31
°
γ angle
66.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaYEr5
La
2.00 · 14.3%
Y
2.00 · 14.3%
Er
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1834
eV/atom
Formation energy
0.1758
eV/atom
Corrected total energy
-65.9479
eV
Raw total energy
-65.9479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
22.1948
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

ABC5_468_spg74

Decomposition

LaY2 YEr5 LaEr2

Computed at

2023-07-17 15:45:40.411006

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: agm005756137).

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 agm005756137
data_agm005756137
_cell_length_a     7.08726
_cell_length_b     8.83292
_cell_length_c     8.83292
_cell_angle_alpha  80.17089
_cell_angle_beta   66.31490
_cell_angle_gamma  66.31491
_cell_volume       463.69235
_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
  La2 La 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.75000 0.29432 0.70568 1.00000
  Y2 Y 0.25000 0.70568 0.29432 1.00000
  Er1 Er 0.46665 0.28244 0.28401 1.00000
  Er2 Er 0.75020 0.50001 1.00000 1.00000
  Er3 Er 0.96665 0.28401 0.28244 1.00000
  Er4 Er 0.75000 0.70840 0.29160 1.00000
  Er5 Er 0.74980 0.00000 0.49999 1.00000
  Er6 Er 0.25020 1.00000 0.50001 1.00000
  Er7 Er 0.25000 0.29160 0.70840 1.00000
  Er8 Er 0.03335 0.71599 0.71756 1.00000
  Er9 Er 0.24980 0.49999 0.00000 1.00000
  Er10 Er 0.53335 0.71756 0.71599 1.00000
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