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Li(Y3Ag)2

Alexandria ALEX

Alex-ID: agm005642702 · Space group: C2/m (#12)

Basic Information

Formula
Li(Y3Ag)2
Alex-ID
agm005642702
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.22
ų
Cell a
3.7195
Å
Cell b
7.9958
Å
Cell c
8.8011
Å
α angle
79.28
°
β angle
77.80
°
γ angle
76.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Y3Ag)2
Li
1.00 · 11.1%
Y
6.00 · 66.7%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.0913
eV/atom
Corrected total energy
-47.2163
eV
Raw total energy
-47.2163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.1847
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB2C6_1813_spg12

Decomposition

YAg Li Y

Computed at

2023-07-08 14:38:07.049264

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: agm005642702).

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 agm005642702
data_agm005642702
_cell_length_a     3.71946
_cell_length_b     7.99582
_cell_length_c     8.80112
_cell_angle_alpha  79.27581
_cell_angle_beta   77.80109
_cell_angle_gamma  76.55052
_cell_volume       246.22485
_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 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.03842 0.11211 0.81105 1.00000
  Y2 Y 0.29900 0.29863 0.10338 1.00000
  Y3 Y 0.70100 0.70137 0.89662 1.00000
  Y4 Y 0.31949 0.81694 0.54408 1.00000
  Y5 Y 0.68051 0.18306 0.45592 1.00000
  Y6 Y 0.96158 0.88789 0.18895 1.00000
  Ag1 Ag 0.41069 0.43787 0.74076 1.00000
  Ag2 Ag 0.58931 0.56213 0.25924 1.00000
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