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La3Dy3Er

Alexandria ALEX

Alex-ID: agm003544035 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La3Dy3Er
Alex-ID
agm003544035
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
483.23
ų
Cell a
8.8631
Å
Cell b
8.8631
Å
Cell c
8.7544
Å
α angle
59.59
°
β angle
59.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Dy3Er
La
6.00 · 42.9%
Dy
6.00 · 42.9%
Er
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2646
eV/atom
Formation energy
0.2596
eV/atom
Corrected total energy
-62.6777
eV
Raw total energy
-62.6777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
21.7249
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_323_spg148

Decomposition

La5Dy LaDy4 LaEr2

Computed at

2022-03-25 10:58:49.782041

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: agm003544035).

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 agm003544035
data_agm003544035
_cell_length_a     8.86306
_cell_length_b     8.86306
_cell_length_c     8.75439
_cell_angle_alpha  59.58853
_cell_angle_beta   59.58853
_cell_angle_gamma  60.00000
_cell_volume       483.22514
_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 0.19408 0.70040 0.17048 1.00000
  La2 La 0.93504 0.19408 0.17048 1.00000
  La3 La 0.70040 0.93504 0.17048 1.00000
  La4 La 0.29960 0.06496 0.82952 1.00000
  La5 La 0.06496 0.80592 0.82952 1.00000
  La6 La 0.80592 0.29960 0.82952 1.00000
  Dy1 Dy 0.56957 0.73240 0.64460 1.00000
  Dy2 Dy 0.73240 0.05343 0.64460 1.00000
  Dy3 Dy 0.05343 0.56957 0.64460 1.00000
  Dy4 Dy 0.94657 0.43043 0.35540 1.00000
  Dy5 Dy 0.26760 0.94657 0.35540 1.00000
  Dy6 Dy 0.43043 0.26760 0.35540 1.00000
  Er1 Er 0.35553 0.35553 0.93340 1.00000
  Er2 Er 0.64447 0.64447 0.06660 1.00000
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