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LiDySc

Alexandria ALEX

Alex-ID: agm005692883 · Space group: P-3m1 (#164)

Basic Information

Formula
LiDySc
Alex-ID
agm005692883
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
156.00
ų
Cell a
3.3826
Å
Cell b
3.3826
Å
Cell c
19.6248
Å
α angle
121.11
°
β angle
121.11
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDySc
Li
2.00 · 33.3%
Dy
2.00 · 33.3%
Sc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
0.1014
eV/atom
Corrected total energy
-25.0900
eV
Raw total energy
-25.0900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.1088
Total magnetisation
1.1098
μB

Additional Information

Prototype ID

ABC_2603_spg156

Decomposition

Li Dy Sc

Computed at

2023-06-19 12:14:38.828002

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: agm005692883).

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 agm005692883
data_agm005692883
_cell_length_a     3.38258
_cell_length_b     3.38263
_cell_length_c     19.62478
_cell_angle_alpha  121.10989
_cell_angle_beta   121.10894
_cell_angle_gamma  59.94762
_cell_volume       156.00434
_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 0.98153 0.98148 0.57344 1.00000
  Li2 Li 0.01847 0.01852 0.42656 1.00000
  Dy1 Dy 0.64377 0.64372 0.90452 1.00000
  Dy2 Dy 0.35623 0.35628 0.09548 1.00000
  Sc1 Sc 0.96848 0.96838 0.73311 1.00000
  Sc2 Sc 0.03152 0.03162 0.26689 1.00000
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