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La2Dy5Er4

Alexandria ALEX

Alex-ID: agm005646539 · Space group: C2/m (#12)

Basic Information

Formula
La2Dy5Er4
Alex-ID
agm005646539
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.42
ų
Cell a
3.4377
Å
Cell b
8.7711
Å
Cell c
12.0655
Å
α angle
96.95
°
β angle
98.17
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy5Er4
La
2.00 · 18.2%
Dy
5.00 · 45.5%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
0.1537
eV/atom
Corrected total energy
-49.4340
eV
Raw total energy
-49.4340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6116
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B4C5_292_spg12

Decomposition

Dy5Er4 LaDy4 LaEr2

Computed at

2023-06-21 22:36:58.866865

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: agm005646539).

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 agm005646539
data_agm005646539
_cell_length_a     3.43773
_cell_length_b     8.77114
_cell_length_c     12.06546
_cell_angle_alpha  96.95061
_cell_angle_beta   98.16548
_cell_angle_gamma  90.01685
_cell_volume       357.41560
_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 0.90662 0.25309 0.81326 1.00000
  La2 La 0.09338 0.74691 0.18674 1.00000
  Dy1 Dy 0.14046 0.12663 0.28088 1.00000
  Dy2 Dy 0.85954 0.87337 0.71912 1.00000
  Dy3 Dy 0.23490 0.82471 0.46974 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.76510 0.17529 0.53026 1.00000
  Er1 Er 0.67830 0.47335 0.35667 1.00000
  Er2 Er 0.04621 0.36275 0.09237 1.00000
  Er3 Er 0.32170 0.52665 0.64333 1.00000
  Er4 Er 0.95379 0.63725 0.90763 1.00000
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