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Li3CeAu2

Alexandria ALEX

Alex-ID: agm016813495 · Space group: C2/m (#12)

Basic Information

Formula
Li3CeAu2
Alex-ID
agm016813495
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.18
ų
Cell a
7.5511
Å
Cell b
7.5511
Å
Cell c
8.6687
Å
α angle
62.82
°
β angle
117.18
°
γ angle
147.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3CeAu2
Li
6.00 · 50.0%
Ce
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.4455
eV/atom
Corrected total energy
-41.8064
eV
Raw total energy
-41.8064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
17.7051
Total magnetisation
2.1659
μB

Additional Information

Prototype ID

AB2C3_1816_spg12

Decomposition

CeAu Li3Au

Computed at

2025-04-15 06:42:40

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: agm016813495).

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 agm016813495
data_agm016813495
_cell_length_a     7.55111
_cell_length_b     7.55111
_cell_length_c     8.66867
_cell_angle_alpha  62.82138
_cell_angle_beta   117.17862
_cell_angle_gamma  147.24505
_cell_volume       235.17751
_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 0.29102 0.70898 0.47330 1.00000
  Li2 Li 0.93971 0.06029 0.60217 1.00000
  Li3 Li 0.58484 0.41516 0.68350 1.00000
  Li4 Li 0.41516 0.58484 0.31650 1.00000
  Li5 Li 0.06029 0.93971 0.39783 1.00000
  Li6 Li 0.70898 0.29102 0.52670 1.00000
  Ce1 Ce 0.86584 0.13416 0.97632 1.00000
  Ce2 Ce 0.13416 0.86584 0.02368 1.00000
  Au1 Au 0.44738 0.55262 0.80312 1.00000
  Au2 Au 0.55262 0.44738 0.19688 1.00000
  Au3 Au 0.79057 0.20943 0.26448 1.00000
  Au4 Au 0.20943 0.79057 0.73552 1.00000
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