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Li8DyAu4

Alexandria ALEX

Alex-ID: agm097697346 · Space group: Cmmm (#65)

Basic Information

Formula
Li8DyAu4
Alex-ID
agm097697346
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
244.32
ų
Cell a
3.7615
Å
Cell b
7.2460
Å
Cell c
9.6817
Å
α angle
67.80
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8DyAu4
Li
8.00 · 61.5%
Dy
1.00 · 7.7%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-0.3935
eV/atom
Corrected total energy
-38.1399
eV
Raw total energy
-38.1399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1160_spg6

Decomposition

LiDyAu2 Li3Au DyAu

Computed at

2025-06-16 12:38:42

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: agm097697346).

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 agm097697346
data_agm097697346
_cell_length_a     3.76151
_cell_length_b     7.24603
_cell_length_c     9.68168
_cell_angle_alpha  67.79886
_cell_angle_beta   90.00212
_cell_angle_gamma  90.00861
_cell_volume       244.32060
_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 0.92357 0.14240 0.71859 1.00000
  Li2 Li 0.42357 0.59728 0.19002 1.00000
  Li3 Li 0.42219 0.69216 0.49997 1.00000
  Li4 Li 0.92306 0.24245 0.28143 1.00000
  Li5 Li 0.42335 0.78772 0.80990 1.00000
  Li6 Li 0.42221 0.19193 0.50007 1.00000
  Li7 Li 0.92293 0.52416 0.71867 1.00000
  Li8 Li 0.92368 0.86029 0.28137 1.00000
  Dy1 Dy 0.42352 0.19238 0.00001 1.00000
  Au1 Au 0.92358 0.88561 0.99996 1.00000
  Au2 Au 0.92237 0.46845 0.44695 1.00000
  Au3 Au 0.92364 0.49925 0.99998 1.00000
  Au4 Au 0.92232 0.91591 0.55308 1.00000
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