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La2Dy2Y2Er

Alexandria ALEX

Alex-ID: agm019028806 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Dy2Y2Er
Alex-ID
agm019028806
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.19
ų
Cell a
8.7008
Å
Cell b
8.7008
Å
Cell c
8.8819
Å
α angle
61.34
°
β angle
118.66
°
γ angle
156.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy2Y2Er
La
2.00 · 28.6%
Dy
2.00 · 28.6%
Y
2.00 · 28.6%
Er
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-36.2919
eV
Raw total energy
-36.2919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1027
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_491_spg2

Decomposition

LaDy4 LaY2 LaEr2

Computed at

2025-05-30 04:24:44

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: agm019028806).

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 agm019028806
data_agm019028806
_cell_length_a     8.70079
_cell_length_b     8.70079
_cell_length_c     8.88192
_cell_angle_alpha  61.33766
_cell_angle_beta   118.66234
_cell_angle_gamma  156.34235
_cell_volume       235.19361
_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 0.63814 0.36186 0.33400 1.00000
  La2 La 0.36186 0.63814 0.66600 1.00000
  Dy1 Dy 0.07087 0.92913 0.92567 1.00000
  Dy2 Dy 0.92913 0.07087 0.07433 1.00000
  Y1 Y 0.70391 0.29609 0.79590 1.00000
  Y2 Y 0.29609 0.70391 0.20410 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
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