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La3DyEr4

Alexandria ALEX

Alex-ID: agm017661784 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3DyEr4
Alex-ID
agm017661784
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.63
ų
Cell a
12.0968
Å
Cell b
12.0968
Å
Cell c
6.2440
Å
α angle
75.10
°
β angle
104.90
°
γ angle
162.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3DyEr4
La
3.00 · 37.5%
Dy
1.00 · 12.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-37.6202
eV
Raw total energy
-37.6202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
9.6000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_66_spg6

Decomposition

La5Dy LaDy4 LaEr2

Computed at

2024-12-21 22:58:15

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: agm017661784).

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 agm017661784
data_agm017661784
_cell_length_a     12.09678
_cell_length_b     12.09678
_cell_length_c     6.24396
_cell_angle_alpha  75.09812
_cell_angle_beta   104.90188
_cell_angle_gamma  162.74920
_cell_volume       261.63315
_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
  La2 La 0.74987 0.25013 0.75025 1.00000
  La3 La 0.25013 0.74987 0.24975 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.37546 0.62454 0.03904 1.00000
  Er2 Er 0.62454 0.37546 0.96096 1.00000
  Er3 Er 0.12402 0.87598 0.46115 1.00000
  Er4 Er 0.87598 0.12402 0.53885 1.00000
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