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Li2Cd12Ag5

Alexandria ALEX

Alex-ID: agm003369415 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cd12Ag5
Alex-ID
agm003369415
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.79
ų
Cell a
6.0591
Å
Cell b
9.4794
Å
Cell c
7.5656
Å
α angle
75.84
°
β angle
90.00
°
γ angle
108.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd12Ag5
Li
2.00 · 10.5%
Cd
12.00 · 63.2%
Ag
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.0362
eV/atom
Corrected total energy
-29.8553
eV
Raw total energy
-29.8553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

LiCd3 Cd2Ag LiCd2Ag

Computed at

2022-03-12 00:07:29.036229

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: agm003369415).

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 agm003369415
data_agm003369415
_cell_length_a     6.05906
_cell_length_b     9.47937
_cell_length_c     7.56556
_cell_angle_alpha  75.84324
_cell_angle_beta   90.00000
_cell_angle_gamma  108.63824
_cell_volume       397.79429
_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 0.73968 1.00000 1.00000 1.00000
  Li2 Li 0.26032 0.00000 0.00000 1.00000
  Cd1 Cd 0.14041 0.28081 0.94997 1.00000
  Cd2 Cd 0.04835 0.59996 0.77948 1.00000
  Cd3 Cd 0.55162 0.59996 0.77948 1.00000
  Cd4 Cd 0.14479 0.79036 0.36100 1.00000
  Cd5 Cd 0.64557 0.79036 0.36100 1.00000
  Cd6 Cd 0.45353 0.90707 0.69438 1.00000
  Cd7 Cd 0.54647 0.09293 0.30562 1.00000
  Cd8 Cd 0.85521 0.20964 0.63900 1.00000
  Cd9 Cd 0.35443 0.20964 0.63900 1.00000
  Cd10 Cd 0.95165 0.40004 0.22052 1.00000
  Cd11 Cd 0.44838 0.40004 0.22052 1.00000
  Cd12 Cd 0.85959 0.71919 0.05003 1.00000
  Ag1 Ag 0.25199 0.50398 0.49455 1.00000
  Ag2 Ag 0.35372 0.70745 0.06435 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.64628 0.29255 0.93565 1.00000
  Ag5 Ag 0.74801 0.49602 0.50545 1.00000
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