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LiDyAgAu

Alexandria ALEX

Alex-ID: agm005184829 · Space group: R3m (#160)

Basic Information

Formula
LiDyAgAu
Alex-ID
agm005184829
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
82.21
ų
Cell a
4.6248
Å
Cell b
5.1662
Å
Cell c
4.6320
Å
α angle
116.49
°
β angle
119.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDyAgAu
Li
1.00 · 25.0%
Dy
1.00 · 25.0%
Ag
1.00 · 25.0%
Au
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.4838
eV/atom
Corrected total energy
-14.5813
eV
Raw total energy
-14.5813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
2.0600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1528_spg160

Decomposition

LiAg DyAu

Computed at

2022-07-10 13:27:02.393162

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: agm005184829).

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 agm005184829
data_agm005184829
_cell_length_a     4.62484
_cell_length_b     5.16617
_cell_length_c     4.63199
_cell_angle_alpha  116.48831
_cell_angle_beta   119.94896
_cell_angle_gamma  90.00000
_cell_volume       82.21295
_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 0.25403 0.76224 0.50807 1.00000
  Dy1 Dy 0.74832 0.24508 0.49665 1.00000
  Ag1 Ag 0.52363 0.57072 0.04725 1.00000
  Au1 Au 0.97402 0.92196 0.94803 1.00000
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