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La2Y2Er5

Alexandria ALEX

Alex-ID: agm009119983 · Space group: P-1 (#2)

Basic Information

Formula
La2Y2Er5
Alex-ID
agm009119983
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
291.28
ų
Cell a
6.1907
Å
Cell b
6.1997
Å
Cell c
7.9984
Å
α angle
82.52
°
β angle
75.08
°
γ angle
80.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Y2Er5
La
2.00 · 22.2%
Y
2.00 · 22.2%
Er
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
0.0314
eV/atom
Corrected total energy
-45.3123
eV
Raw total energy
-45.3123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5962
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

A2B2C5_296_spg12

Decomposition

LaY2 YEr5 LaEr2

Computed at

2024-05-15 22:41:14.140580

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: agm009119983).

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 agm009119983
data_agm009119983
_cell_length_a     6.19069
_cell_length_b     6.19969
_cell_length_c     7.99841
_cell_angle_alpha  82.51505
_cell_angle_beta   75.08302
_cell_angle_gamma  80.43933
_cell_volume       291.28020
_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 0.66936 0.33032 0.33409 1.00000
  La2 La 0.33064 0.66968 0.66591 1.00000
  Y1 Y 0.22359 0.44528 0.11163 1.00000
  Y2 Y 0.77641 0.55472 0.88837 1.00000
  Er1 Er 0.10775 0.22236 0.55725 1.00000
  Er2 Er 0.89225 0.77764 0.44275 1.00000
  Er3 Er 0.55600 0.10977 0.78096 1.00000
  Er4 Er 0.44400 0.89023 0.21904 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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