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LaY3Er4

Alexandria ALEX

Alex-ID: agm014374591 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaY3Er4
Alex-ID
agm014374591
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.69
ų
Cell a
12.0483
Å
Cell b
12.0483
Å
Cell c
6.1749
Å
α angle
75.12
°
β angle
104.88
°
γ angle
162.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY3Er4
La
1.00 · 12.5%
Y
3.00 · 37.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-42.5408
eV
Raw total energy
-42.5408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
10.7461
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB3C4_345_spg12

Decomposition

LaY2 YEr5 Y5Er

Computed at

2025-02-22 10:02:01

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: agm014374591).

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 agm014374591
data_agm014374591
_cell_length_a     12.04826
_cell_length_b     12.04826
_cell_length_c     6.17493
_cell_angle_alpha  75.12420
_cell_angle_beta   104.87580
_cell_angle_gamma  162.88886
_cell_volume       254.68911
_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 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.12699 0.87301 0.29110 1.00000
  Y3 Y 0.87301 0.12699 0.70890 1.00000
  Er1 Er 0.37308 0.62692 0.20783 1.00000
  Er2 Er 0.62692 0.37308 0.79217 1.00000
  Er3 Er 0.24945 0.75055 0.75165 1.00000
  Er4 Er 0.75055 0.24945 0.24835 1.00000
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