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Li(Ca3Cd)2

Alexandria ALEX

Alex-ID: agm077702289 · Space group: Fmmm (#69)

Basic Information

Formula
Li(Ca3Cd)2
Alex-ID
agm077702289
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
300.08
ų
Cell a
10.5751
Å
Cell b
8.6574
Å
Cell c
7.2056
Å
α angle
83.08
°
β angle
54.36
°
γ angle
42.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ca3Cd)2
Li
1.00 · 11.1%
Ca
6.00 · 66.7%
Cd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.1642
eV/atom
Corrected total energy
-17.2512
eV
Raw total energy
-17.2512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_299_spg2

Decomposition

Ca2Cd Li3Ca2Cd Ca

Computed at

2025-03-29 13:20:29

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: agm077702289).

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 agm077702289
data_agm077702289
_cell_length_a     10.57512
_cell_length_b     8.65738
_cell_length_c     7.20558
_cell_angle_alpha  83.07745
_cell_angle_beta   54.35928
_cell_angle_gamma  42.56327
_cell_volume       300.07677
_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 0.50000 0.50000 1.00000
  Ca1 Ca 0.81051 0.52829 0.47171 1.00000
  Ca2 Ca 0.18949 0.47171 0.52829 1.00000
  Ca3 Ca 0.14564 0.85436 0.14564 1.00000
  Ca4 Ca 0.85436 0.14564 0.85436 1.00000
  Ca5 Ca 0.52829 0.81051 0.18949 1.00000
  Ca6 Ca 0.47171 0.18949 0.81051 1.00000
  Cd1 Cd 0.83791 0.83791 0.16209 1.00000
  Cd2 Cd 0.16209 0.16209 0.83791 1.00000
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