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Li8Ca3Ag

Alexandria ALEX

Alex-ID: agm006000293 · Space group: R3m (#160)

Basic Information

Formula
Li8Ca3Ag
Alex-ID
agm006000293
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
290.47
ų
Cell a
5.8809
Å
Cell b
5.8809
Å
Cell c
10.2753
Å
α angle
73.37
°
β angle
73.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8Ca3Ag
Li
8.00 · 66.7%
Ca
3.00 · 25.0%
Ag
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.0056
eV/atom
Corrected total energy
-24.2350
eV
Raw total energy
-24.2350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Li4Ca5Ag4 Li2Ca Li

Computed at

2023-09-08 08:35:12.463245

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: agm006000293).

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 agm006000293
data_agm006000293
_cell_length_a     5.88090
_cell_length_b     5.88090
_cell_length_c     10.27528
_cell_angle_alpha  73.37138
_cell_angle_beta   73.37137
_cell_angle_gamma  60.00000
_cell_volume       290.47196
_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 0.56749 0.06138 0.80364 1.00000
  Li2 Li 0.06050 0.55227 0.32674 1.00000
  Li3 Li 0.56749 0.56749 0.80364 1.00000
  Li4 Li 0.06050 0.06050 0.32674 1.00000
  Li5 Li 0.81049 0.81049 0.56853 1.00000
  Li6 Li 0.31372 0.31372 0.05884 1.00000
  Li7 Li 0.06138 0.56749 0.80364 1.00000
  Li8 Li 0.55227 0.06050 0.32674 1.00000
  Ca1 Ca 0.62369 0.62369 0.12894 1.00000
  Ca2 Ca 0.01248 0.01248 0.96256 1.00000
  Ca3 Ca 0.49296 0.49296 0.52112 1.00000
  Ag1 Ag 0.12704 0.12704 0.61888 1.00000
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