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Li3DyAu2

Alexandria ALEX

Alex-ID: agm003426537 · Space group: C2/m (#12)

Basic Information

Formula
Li3DyAu2
Alex-ID
agm003426537
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.71
ų
Cell a
4.0515
Å
Cell b
7.4841
Å
Cell c
9.1613
Å
α angle
122.57
°
β angle
90.00
°
γ angle
105.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3DyAu2
Li
6.00 · 50.0%
Dy
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.5279
eV/atom
Corrected total energy
-40.1351
eV
Raw total energy
-40.1351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0592
eV
DOS at Fermi level
5.9940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_865_spg12

Decomposition

Li3Au DyAu

Computed at

2022-02-13 12:06:55.496628

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: agm003426537).

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 agm003426537
data_agm003426537
_cell_length_a     4.05153
_cell_length_b     7.48411
_cell_length_c     9.16130
_cell_angle_alpha  122.56754
_cell_angle_beta   90.00000
_cell_angle_gamma  105.70448
_cell_volume       221.70645
_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 0.26806 0.53611 0.41917 1.00000
  Li2 Li 0.93186 0.86373 0.58689 1.00000
  Li3 Li 0.57287 0.14575 0.68685 1.00000
  Li4 Li 0.42713 0.85425 0.31315 1.00000
  Li5 Li 0.06814 0.13627 0.41311 1.00000
  Li6 Li 0.73194 0.46389 0.58083 1.00000
  Dy1 Dy 0.87556 0.75112 0.99885 1.00000
  Dy2 Dy 0.12444 0.24888 0.00115 1.00000
  Au1 Au 0.42511 0.85023 0.78983 1.00000
  Au2 Au 0.57489 0.14977 0.21017 1.00000
  Au3 Au 0.79605 0.59209 0.24042 1.00000
  Au4 Au 0.20395 0.40791 0.75958 1.00000
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