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Li9Cd2Cu

Alexandria ALEX

Alex-ID: agm005908005 · Space group: P-1 (#2)

Basic Information

Formula
Li9Cd2Cu
Alex-ID
agm005908005
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
210.94
ų
Cell a
7.0591
Å
Cell b
5.4647
Å
Cell c
7.6982
Å
α angle
97.06
°
β angle
91.81
°
γ angle
45.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li9Cd2Cu
Li
9.00 · 75.0%
Cd
2.00 · 16.7%
Cu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.0593
eV/atom
Corrected total energy
-23.9425
eV
Raw total energy
-23.9425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
3.9860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_151_spg2

Decomposition

Li4Cd Li7Cd Li6Cu7

Computed at

2023-07-24 10:52:37.727910

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: agm005908005).

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 agm005908005
data_agm005908005
_cell_length_a     7.05915
_cell_length_b     5.46465
_cell_length_c     7.69818
_cell_angle_alpha  97.05576
_cell_angle_beta   91.80817
_cell_angle_gamma  45.87358
_cell_volume       210.93979
_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 0.23685 0.23160 0.98234 1.00000
  Li2 Li 0.76315 0.76840 0.01766 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.54082 0.49831 0.84299 1.00000
  Li5 Li 0.58529 0.92776 0.66214 1.00000
  Li6 Li 0.07305 0.65020 0.68973 1.00000
  Li7 Li 0.45918 0.50169 0.15701 1.00000
  Li8 Li 0.92695 0.34980 0.31027 1.00000
  Li9 Li 0.41471 0.07224 0.33786 1.00000
  Cd1 Cd 0.03392 0.17470 0.66791 1.00000
  Cd2 Cd 0.96608 0.82530 0.33209 1.00000
  Cu1 Cu 0.00000 0.00001 0.00000 1.00000
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