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Li7Gd3Ag2

Alexandria ALEX

Alex-ID: agm101545213 · Space group: R-3m (#166)

Basic Information

Formula
Li7Gd3Ag2
Alex-ID
agm101545213
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
259.34
ų
Cell a
9.9811
Å
Cell b
9.9811
Å
Cell c
9.9811
Å
α angle
32.78
°
β angle
32.78
°
γ angle
32.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Gd3Ag2
Li
7.00 · 58.3%
Gd
3.00 · 25.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-0.0141
eV/atom
Corrected total energy
-61.5107
eV
Raw total energy
-61.5107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4616
Total magnetisation
22.8746
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Li3Ag Li Gd

Computed at

2025-05-18 21:15:04

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: agm101545213).

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 agm101545213
data_agm101545213
_cell_length_a     9.98110
_cell_length_b     9.98110
_cell_length_c     9.98110
_cell_angle_alpha  32.78300
_cell_angle_beta   32.78300
_cell_angle_gamma  32.78300
_cell_volume       259.33535
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.42065 0.42065 0.92286 1.00000
  Li3 Li 0.92286 0.42065 0.42065 1.00000
  Li4 Li 0.42065 0.92286 0.42065 1.00000
  Li5 Li 0.57935 0.57935 0.07714 1.00000
  Li6 Li 0.57935 0.07714 0.57935 1.00000
  Li7 Li 0.07714 0.57935 0.57935 1.00000
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Gd2 Gd 0.85528 0.85528 0.85528 1.00000
  Gd3 Gd 0.14472 0.14472 0.14472 1.00000
  Ag1 Ag 0.66653 0.66653 0.66653 1.00000
  Ag2 Ag 0.33347 0.33347 0.33347 1.00000
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