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La5Y5Er2

Alexandria ALEX

Alex-ID: agm005644248 · Space group: C2/m (#12)

Basic Information

Formula
La5Y5Er2
Alex-ID
agm005644248
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.42
ų
Cell a
5.7830
Å
Cell b
9.1350
Å
Cell c
9.1220
Å
α angle
101.63
°
β angle
71.52
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Y5Er2
La
5.00 · 41.7%
Y
5.00 · 41.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
0.0648
eV/atom
Corrected total energy
-65.3012
eV
Raw total energy
-65.3012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
19.1406
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

La7Y LaY2 LaEr2

Computed at

2023-06-19 16:25:03.375253

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: agm005644248).

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 agm005644248
data_agm005644248
_cell_length_a     5.78299
_cell_length_b     9.13503
_cell_length_c     9.12200
_cell_angle_alpha  101.62552
_cell_angle_beta   71.51958
_cell_angle_gamma  71.54690
_cell_volume       408.41521
_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 0.66490 0.21426 0.45594 1.00000
  La2 La 0.99348 0.25540 0.75763 1.00000
  La3 La 0.00652 0.74460 0.24237 1.00000
  La4 La 0.33510 0.78574 0.54406 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.67033 0.70437 0.95497 1.00000
  Y3 Y 0.33166 0.04445 0.29223 1.00000
  Y4 Y 0.66834 0.95555 0.70777 1.00000
  Y5 Y 0.32967 0.29563 0.04503 1.00000
  Er1 Er 0.33470 0.54090 0.78971 1.00000
  Er2 Er 0.66530 0.45910 0.21029 1.00000
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