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LiDyEr

Alexandria ALEX

Alex-ID: agm005686867 · Space group: C2/m (#12)

Basic Information

Formula
LiDyEr
Alex-ID
agm005686867
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.61
ų
Cell a
3.4048
Å
Cell b
3.4048
Å
Cell c
16.0136
Å
α angle
84.00
°
β angle
84.00
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDyEr
Li
2.00 · 33.3%
Dy
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
0.1373
eV/atom
Corrected total energy
-21.3370
eV
Raw total energy
-21.3370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
7.4504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7597_spg139

Decomposition

Dy5Er4 DyEr5 Li

Computed at

2023-06-20 14:40:43.765130

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: agm005686867).

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 agm005686867
data_agm005686867
_cell_length_a     3.40478
_cell_length_b     3.40478
_cell_length_c     16.01357
_cell_angle_alpha  84.00478
_cell_angle_beta   84.00478
_cell_angle_gamma  89.80030
_cell_volume       183.60749
_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
  Li1 Li 0.94688 0.94688 0.59955 1.00000
  Li2 Li 0.05312 0.05312 0.40045 1.00000
  Dy1 Dy 0.79133 0.79133 0.91644 1.00000
  Dy2 Dy 0.20867 0.20867 0.08356 1.00000
  Er1 Er 0.36937 0.36937 0.75749 1.00000
  Er2 Er 0.63063 0.63063 0.24251 1.00000
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