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LaDy5Er8

Alexandria ALEX

Alex-ID: agm006117450 · Space group: I-4 (#82)

Basic Information

Formula
LaDy5Er8
Alex-ID
agm006117450
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
451.04
ų
Cell a
8.3716
Å
Cell b
8.3716
Å
Cell c
8.3716
Å
α angle
110.71
°
β angle
110.71
°
γ angle
107.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy5Er8
La
1.00 · 7.1%
Dy
5.00 · 35.7%
Er
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2513
eV/atom
Formation energy
0.2462
eV/atom
Corrected total energy
-61.0018
eV
Raw total energy
-61.0018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Dy5Er4 DyEr5 LaEr2

Computed at

2023-08-11 04:58:44.789164

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: agm006117450).

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 agm006117450
data_agm006117450
_cell_length_a     8.37158
_cell_length_b     8.37158
_cell_length_c     8.37158
_cell_angle_alpha  110.70582
_cell_angle_beta   110.70581
_cell_angle_gamma  107.02928
_cell_volume       451.03597
_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 0.25000 0.75000 0.50000 1.00000
  Dy1 Dy 0.88148 0.28455 0.82066 1.00000
  Dy2 Dy 0.71545 0.53611 0.59693 1.00000
  Dy3 Dy 0.46389 0.06081 0.17934 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Dy5 Dy 0.93919 0.11852 0.40307 1.00000
  Er1 Er 0.01739 0.77544 0.09944 1.00000
  Er2 Er 0.22456 0.32400 0.24195 1.00000
  Er3 Er 0.58708 0.82318 0.41570 1.00000
  Er4 Er 0.17682 0.59252 0.76391 1.00000
  Er5 Er 0.82861 0.41292 0.23609 1.00000
  Er6 Er 0.08204 0.98261 0.75805 1.00000
  Er7 Er 0.67600 0.91796 0.90056 1.00000
  Er8 Er 0.40748 0.17139 0.58430 1.00000
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