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Li4CaCd

Alexandria ALEX

Alex-ID: agm003734835 · Space group: Pmma (#51)

Basic Information

Formula
Li4CaCd
Alex-ID
agm003734835
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
288.67
ų
Cell a
4.4121
Å
Cell b
7.8552
Å
Cell c
8.3290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CaCd
Li
8.00 · 66.7%
Ca
2.00 · 16.7%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.0743
eV/atom
Corrected total energy
-22.0534
eV
Raw total energy
-22.0534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.0828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_6_spg51

Decomposition

Li4Cd Li7Cd Li3Ca2Cd

Computed at

2022-04-18 15:04:46.632260

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: agm003734835).

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 agm003734835
data_agm003734835
_cell_length_a     4.41212
_cell_length_b     7.85525
_cell_length_c     8.32900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.66900
_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 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.50000 0.97343 0.75000 1.00000
  Li4 Li 0.50000 0.02657 0.25000 1.00000
  Li5 Li 0.50000 0.69295 0.05779 1.00000
  Li6 Li 0.50000 0.30705 0.94221 1.00000
  Li7 Li 0.50000 0.69295 0.44221 1.00000
  Li8 Li 0.50000 0.30705 0.55779 1.00000
  Ca1 Ca 0.00000 0.62577 0.75000 1.00000
  Ca2 Ca 0.00000 0.37423 0.25000 1.00000
  Cd1 Cd 0.00000 0.22224 0.75000 1.00000
  Cd2 Cd 0.00000 0.77776 0.25000 1.00000
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