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LaCe2(Dy2Er)3

Alexandria ALEX

Alex-ID: agm004656355 · Space group: Cmmm (#65)

Basic Information

Formula
LaCe2(Dy2Er)3
Alex-ID
agm004656355
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
381.88
ų
Cell a
8.8276
Å
Cell b
8.8276
Å
Cell c
9.9014
Å
α angle
79.68
°
β angle
79.68
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2(Dy2Er)3
La
1.00 · 8.3%
Ce
2.00 · 16.7%
Dy
6.00 · 50.0%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
0.1316
eV/atom
Corrected total energy
-56.5267
eV
Raw total energy
-56.5267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
25.5848
Total magnetisation
1.4579
μB

Additional Information

Prototype ID

AB2C3D6_204_spg12

Decomposition

Dy5Er4 LaDy4 LaEr2 Ce

Computed at

2022-07-02 04:08:01.060720

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: agm004656355).

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 agm004656355
data_agm004656355
_cell_length_a     8.82756
_cell_length_b     8.82756
_cell_length_c     9.90137
_cell_angle_alpha  79.67695
_cell_angle_beta   79.67695
_cell_angle_gamma  143.09794
_cell_volume       381.87542
_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 0.00000 1.00000
  Ce1 Ce 0.32350 0.67650 0.00000 1.00000
  Ce2 Ce 0.67650 0.32350 0.00000 1.00000
  Dy1 Dy 0.10152 0.46105 0.71819 1.00000
  Dy2 Dy 0.28734 0.28734 0.21133 1.00000
  Dy3 Dy 0.89848 0.53895 0.28181 1.00000
  Dy4 Dy 0.46105 0.10152 0.71819 1.00000
  Dy5 Dy 0.71266 0.71266 0.78867 1.00000
  Dy6 Dy 0.53895 0.89848 0.28181 1.00000
  Er1 Er 0.13750 0.86250 0.50000 1.00000
  Er2 Er 0.86250 0.13750 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
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