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Li2Ac2Au3

Alexandria ALEX

Alex-ID: agm003311084 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ac2Au3
Alex-ID
agm003311084
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.29
ų
Cell a
4.2255
Å
Cell b
5.9553
Å
Cell c
7.7519
Å
α angle
113.28
°
β angle
90.00
°
γ angle
110.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac2Au3
Li
2.00 · 28.6%
Ac
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-0.5645
eV/atom
Corrected total energy
-25.8282
eV
Raw total energy
-25.8282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.9647
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

A2B2C3_235_spg12

Decomposition

Li2AcAu2 AcAu

Computed at

2022-02-03 17:14:17.880504

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: agm003311084).

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 agm003311084
data_agm003311084
_cell_length_a     4.22554
_cell_length_b     5.95530
_cell_length_c     7.75191
_cell_angle_alpha  113.27680
_cell_angle_beta   90.00000
_cell_angle_gamma  110.77942
_cell_volume       165.29105
_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 0.86427 0.72854 0.77833 1.00000
  Li2 Li 0.13573 0.27146 0.22167 1.00000
  Ac1 Ac 0.86520 0.73040 0.24714 1.00000
  Ac2 Ac 0.13480 0.26960 0.75286 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.63227 0.26454 0.43121 1.00000
  Au3 Au 0.36773 0.73546 0.56879 1.00000
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