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Li2ErCd6

Alexandria ALEX

Alex-ID: agm005603814 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Li2ErCd6
Alex-ID
agm005603814
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
203.94
ų
Cell a
3.2172
Å
Cell b
8.5556
Å
Cell c
8.5556
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ErCd6
Li
2.00 · 22.2%
Er
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-0.1895
eV/atom
Corrected total energy
-15.6377
eV
Raw total energy
-15.6377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9134
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_650_spg65

Decomposition

Li3Cd4 LiCd2 ErCd3

Computed at

2023-07-08 11:35:54.040534

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: agm005603814).

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 agm005603814
data_agm005603814
_cell_length_a     3.21719
_cell_length_b     8.55555
_cell_length_c     8.55557
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99994
_cell_angle_gamma  90.00003
_cell_volume       203.94122
_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 0.33333 0.66667 1.00000
  Li2 Li 1.00000 0.66667 0.33333 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Cd1 Cd 0.50000 0.33747 0.33747 1.00000
  Cd2 Cd 0.50000 0.66253 0.66253 1.00000
  Cd3 Cd 0.50000 1.00000 0.66253 1.00000
  Cd4 Cd 0.50000 0.66253 1.00000 1.00000
  Cd5 Cd 0.50000 0.33747 1.00000 1.00000
  Cd6 Cd 0.50000 1.00000 0.33747 1.00000
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