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LiDyFe

Alexandria ALEX

Alex-ID: agm005659242 · Space group: P-3m1 (#164)

Basic Information

Formula
LiDyFe
Alex-ID
agm005659242
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
135.38
ų
Cell a
3.8960
Å
Cell b
3.8963
Å
Cell c
10.2964
Å
α angle
89.98
°
β angle
89.97
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDyFe
Li
2.00 · 33.3%
Dy
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
0.0325
eV/atom
Corrected total energy
-29.7656
eV
Raw total energy
-29.7656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
4.7755
Total magnetisation
2.2353
μB

Additional Information

Prototype ID

ABC_9774_spg12

Decomposition

DyFe2 Li Dy

Computed at

2023-06-19 10:29:02.471088

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: agm005659242).

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 agm005659242
data_agm005659242
_cell_length_a     3.89602
_cell_length_b     3.89625
_cell_length_c     10.29641
_cell_angle_alpha  89.97976
_cell_angle_beta   89.97094
_cell_angle_gamma  60.01385
_cell_volume       135.37711
_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 0.62882 0.97883 0.71338 1.00000
  Li2 Li 0.96242 0.31232 0.86830 1.00000
  Dy1 Dy 0.29527 0.64502 0.46811 1.00000
  Dy2 Dy 0.29548 0.64537 0.11335 1.00000
  Fe1 Fe 0.62850 0.97834 0.29855 1.00000
  Fe2 Fe 0.96198 0.31179 0.28302 1.00000
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