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Li5Ca2Cd2Ag

Alexandria ALEX

Alex-ID: agm005136169 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li5Ca2Cd2Ag
Alex-ID
agm005136169
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
464.04
ų
Cell a
3.7736
Å
Cell b
11.0891
Å
Cell c
11.0891
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ca2Cd2Ag
Li
10.00 · 50.0%
Ca
4.00 · 20.0%
Cd
4.00 · 20.0%
Ag
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-0.1246
eV/atom
Corrected total energy
-39.0353
eV
Raw total energy
-39.0353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
9.0631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

LiCaAg Li3Cd Ca5CdAg2 CaCd

Computed at

2022-07-14 21:50:17.242113

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: agm005136169).

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 agm005136169
data_agm005136169
_cell_length_a     3.77363
_cell_length_b     11.08910
_cell_length_c     11.08910
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       464.03633
_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 0.18378 0.05844 1.00000
  Li2 Li 0.50000 0.81622 0.94156 1.00000
  Li3 Li 0.50000 0.05844 0.81622 1.00000
  Li4 Li 0.50000 0.68378 0.44156 1.00000
  Li5 Li 0.50000 0.94156 0.18378 1.00000
  Li6 Li 0.50000 0.31622 0.55844 1.00000
  Li7 Li 0.50000 0.55844 0.68378 1.00000
  Li8 Li 0.50000 0.44156 0.31622 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Li10 Li 0.50000 0.00000 0.50000 1.00000
  Ca1 Ca 0.00000 0.67310 0.17310 1.00000
  Ca2 Ca 0.00000 0.32690 0.82690 1.00000
  Ca3 Ca 0.00000 0.17310 0.32690 1.00000
  Ca4 Ca 0.00000 0.82690 0.67310 1.00000
  Cd1 Cd 0.00000 0.12589 0.62589 1.00000
  Cd2 Cd 0.00000 0.87411 0.37411 1.00000
  Cd3 Cd 0.00000 0.62589 0.87411 1.00000
  Cd4 Cd 0.00000 0.37411 0.12589 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
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