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La(Dy2Er)2

Alexandria ALEX

Alex-ID: agm024449869 · Space group: C2/m (#12)

Basic Information

Formula
La(Dy2Er)2
Alex-ID
agm024449869
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.17
ų
Cell a
6.1562
Å
Cell b
6.1562
Å
Cell c
7.9824
Å
α angle
82.45
°
β angle
97.55
°
γ angle
131.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Dy2Er)2
La
1.00 · 14.3%
Dy
4.00 · 57.1%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
0.0293
eV/atom
Corrected total energy
-32.2632
eV
Raw total energy
-32.2632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_176_spg12

Decomposition

Dy5Er4 LaDy4 LaEr2

Computed at

2025-05-10 00:42:33

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: agm024449869).

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 agm024449869
data_agm024449869
_cell_length_a     6.15625
_cell_length_b     6.15625
_cell_length_c     7.98240
_cell_angle_alpha  82.44667
_cell_angle_beta   97.55333
_cell_angle_gamma  131.51361
_cell_volume       224.16590
_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
  Dy1 Dy 0.42712 0.57288 0.78701 1.00000
  Dy2 Dy 0.57288 0.42712 0.21299 1.00000
  Dy3 Dy 0.85755 0.14245 0.06778 1.00000
  Dy4 Dy 0.14245 0.85755 0.93222 1.00000
  Er1 Er 0.28552 0.71448 0.35410 1.00000
  Er2 Er 0.71448 0.28552 0.64590 1.00000
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