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Li7CaCd5

Alexandria ALEX

Alex-ID: agm003679331 · Space group: Imm2 (#44)

Basic Information

Formula
Li7CaCd5
Alex-ID
agm003679331
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
276.07
ų
Cell a
5.7515
Å
Cell b
7.5018
Å
Cell c
7.5018
Å
α angle
82.45
°
β angle
67.46
°
γ angle
67.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7CaCd5
Li
7.00 · 53.8%
Ca
1.00 · 7.7%
Cd
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.1999
eV/atom
Corrected total energy
-22.6158
eV
Raw total energy
-22.6158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_45_spg44

Decomposition

Li5Cd4 Li2Cd CaCd

Computed at

2022-04-10 06:57:57.571288

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: agm003679331).

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 agm003679331
data_agm003679331
_cell_length_a     5.75152
_cell_length_b     7.50180
_cell_length_c     7.50180
_cell_angle_alpha  82.45081
_cell_angle_beta   67.45911
_cell_angle_gamma  67.45911
_cell_volume       276.06758
_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 0.65100 0.34900 0.34900 1.00000
  Li2 Li 0.34470 0.65530 0.65530 1.00000
  Li3 Li 0.99747 0.35481 0.65025 1.00000
  Li4 Li 0.99747 0.65025 0.35481 1.00000
  Li5 Li 0.28376 0.21624 0.21624 1.00000
  Li6 Li 0.50372 0.77973 0.21283 1.00000
  Li7 Li 0.50372 0.21283 0.77973 1.00000
  Ca1 Ca 0.99953 0.00047 0.00047 1.00000
  Cd1 Cd 0.50102 0.00535 0.48910 1.00000
  Cd2 Cd 0.00452 0.00535 0.48910 1.00000
  Cd3 Cd 0.50102 0.48910 0.00535 1.00000
  Cd4 Cd 0.00452 0.48910 0.00535 1.00000
  Cd5 Cd 0.70754 0.79246 0.79246 1.00000
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