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LiDy5Zn6

Alexandria ALEX

Alex-ID: agm006102124 · Space group: Immm (#71)

Basic Information

Formula
LiDy5Zn6
Alex-ID
agm006102124
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
261.30
ų
Cell a
4.9778
Å
Cell b
8.6333
Å
Cell c
8.6333
Å
α angle
120.23
°
β angle
106.78
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDy5Zn6
Zn
6.00 · 50.0%
Dy
5.00 · 41.7%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.2934
eV/atom
Corrected total energy
-36.1222
eV
Raw total energy
-36.1222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
10.5099
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

DyZn DyZn2 Li

Computed at

2023-08-31 09:03:05.430389

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: agm006102124).

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 agm006102124
data_agm006102124
_cell_length_a     4.97782
_cell_length_b     8.63332
_cell_length_c     8.63332
_cell_angle_alpha  120.22719
_cell_angle_beta   106.77825
_cell_angle_gamma  106.77823
_cell_volume       261.29717
_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
  Zn1 Zn 0.23765 0.07840 0.39670 1.00000
  Zn2 Zn 0.76235 0.60330 0.92160 1.00000
  Zn3 Zn 0.73773 0.23817 0.23817 1.00000
  Zn4 Zn 0.26227 0.76183 0.76183 1.00000
  Zn5 Zn 0.23765 0.39670 0.07840 1.00000
  Zn6 Zn 0.76235 0.92160 0.60330 1.00000
  Dy1 Dy 0.50000 0.16527 0.83473 1.00000
  Dy2 Dy 0.00000 0.33182 0.66818 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 1.00000 0.66818 0.33182 1.00000
  Dy5 Dy 0.50000 0.83473 0.16527 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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