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Li(Ca3Ag)2

Alexandria ALEX

Alex-ID: agm005644397 · Space group: Immm (#71)

Basic Information

Formula
Li(Ca3Ag)2
Alex-ID
agm005644397
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
591.92
ų
Cell a
9.1941
Å
Cell b
9.1941
Å
Cell c
9.1941
Å
α angle
102.61
°
β angle
112.65
°
γ angle
113.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ca3Ag)2
Li
2.00 · 11.1%
Ca
12.00 · 66.7%
Ag
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.1669
eV/atom
Corrected total energy
-42.2621
eV
Raw total energy
-42.2620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
13.7374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Li4Ca5Ag4 Ca3Ag Li2Ca

Computed at

2023-07-08 13:51:31.728767

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: agm005644397).

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 agm005644397
data_agm005644397
_cell_length_a     9.19410
_cell_length_b     9.19410
_cell_length_c     9.19409
_cell_angle_alpha  102.60816
_cell_angle_beta   112.64966
_cell_angle_gamma  113.36720
_cell_volume       591.92327
_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
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.47111 0.28752 0.18359 1.00000
  Ca2 Ca 0.52889 0.71248 0.81641 1.00000
  Ca3 Ca 0.89607 0.71248 0.18359 1.00000
  Ca4 Ca 0.10393 0.28752 0.81641 1.00000
  Ca5 Ca 0.19651 0.75635 0.95287 1.00000
  Ca6 Ca 0.80349 0.24365 0.04713 1.00000
  Ca7 Ca 0.80349 0.75635 0.55984 1.00000
  Ca8 Ca 0.19651 0.24365 0.44016 1.00000
  Ca9 Ca 0.30796 0.97532 0.66736 1.00000
  Ca10 Ca 0.69204 0.02468 0.33264 1.00000
  Ca11 Ca 0.69204 0.35940 0.66736 1.00000
  Ca12 Ca 0.30796 0.64060 0.33264 1.00000
  Ag1 Ag 0.50000 0.37364 0.87364 1.00000
  Ag2 Ag 0.50000 0.62636 0.12636 1.00000
  Ag3 Ag 0.32597 1.00000 0.32597 1.00000
  Ag4 Ag 0.67403 0.00000 0.67403 1.00000
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