Navigation

HEAS Data Platform · Materials Science Database

Li(Ca2Ag)2

Alexandria ALEX

Alex-ID: agm005994646 · Space group: Cc (#9)

Basic Information

Formula
Li(Ca2Ag)2
Alex-ID
agm005994646
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
424.82
ų
Cell a
7.4372
Å
Cell b
7.2989
Å
Cell c
9.2498
Å
α angle
107.62
°
β angle
108.18
°
γ angle
103.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ca2Ag)2
Li
2.00 · 14.3%
Ca
8.00 · 57.1%
Ag
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.1673
eV/atom
Corrected total energy
-33.5914
eV
Raw total energy
-33.5914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.5047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Li4Ca5Ag4 Ca3Ag Ca5Ag3

Computed at

2023-10-13 19:18:00

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: agm005994646).

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 agm005994646
data_agm005994646
_cell_length_a     7.43723
_cell_length_b     7.29891
_cell_length_c     9.24977
_cell_angle_alpha  107.61839
_cell_angle_beta   108.17706
_cell_angle_gamma  103.19671
_cell_volume       424.82334
_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 0.74473 0.34481 0.53534 1.00000
  Li2 Li 0.95923 0.05967 0.96461 1.00000
  Ca1 Ca 0.20269 0.73736 0.77868 1.00000
  Ca2 Ca 0.73135 0.51833 0.89532 1.00000
  Ca3 Ca 0.01602 0.42522 0.29352 1.00000
  Ca4 Ca 0.58591 0.87291 0.60464 1.00000
  Ca5 Ca 0.17254 0.95027 0.29836 1.00000
  Ca6 Ca 0.62411 0.90189 0.20157 1.00000
  Ca7 Ca 0.17413 0.20871 0.72139 1.00000
  Ca8 Ca 0.47255 0.38172 0.20657 1.00000
  Ag1 Ag 0.17771 0.55113 0.03725 1.00000
  Ag2 Ag 0.60052 0.11838 0.95252 1.00000
  Ag3 Ag 0.89048 0.76394 0.46281 1.00000
  Ag4 Ag 0.39802 0.41568 0.54741 1.00000
Get direct link