Li(ZrCd6)2

Alexandria ALEX

Alex-ID: agm005778301 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula

Li(ZrCd6)2

Alex-ID

agm005778301

Elements

Sites

Space group

Pmmm (#47)

Crystal system

orthorhombic

Volume

678.06

Å³

Cell a

5.7170

Cell b

5.7170

Cell c

22.9396

α angle

90.00

β angle

90.00

γ angle

115.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li(ZrCd6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.0888

eV/atom

Formation energy

-0.0143

eV/atom

Corrected total energy

-60.6155

Raw total energy

-60.6155

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0001

DOS at Fermi level

19.0105

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12_76_spg47

Decomposition

ZrCd7 ZrCd3 LiCd3

Computed at

2023-07-17 09:49:09.214516

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: agm005778301).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005778301
data_agm005778301
_cell_length_a     5.71699
_cell_length_b     5.71699
_cell_length_c     22.93958
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.26172
_cell_volume       678.05613
_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 0.00000 1.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Zr1 Zr 0.50000 0.00000 0.25055 1.00000
  Zr2 Zr 0.00000 0.50000 0.25053 1.00000
  Zr3 Zr 0.00000 0.50000 0.74945 1.00000
  Zr4 Zr 0.50000 0.00000 0.74947 1.00000
  Cd1 Cd 0.50000 0.50000 0.81196 1.00000
  Cd2 Cd 0.00000 0.00000 0.81196 1.00000
  Cd3 Cd 0.75000 0.75000 0.93484 1.00000
  Cd4 Cd 0.24999 0.74999 0.88177 1.00000
  Cd5 Cd 0.00000 0.00000 0.31209 1.00000
  Cd6 Cd 0.25001 0.75001 0.11823 1.00000
  Cd7 Cd 0.75004 0.25004 0.61653 1.00000
  Cd8 Cd 0.50000 0.50000 0.31209 1.00000
  Cd9 Cd 0.25000 0.25000 0.93484 1.00000
  Cd10 Cd 0.75000 0.75000 0.06516 1.00000
  Cd11 Cd 0.25004 0.24996 0.56301 1.00000
  Cd12 Cd 0.74996 0.24996 0.38347 1.00000
  Cd13 Cd 0.00000 0.00000 0.68791 1.00000
  Cd14 Cd 0.24996 0.25004 0.43699 1.00000
  Cd15 Cd 0.25000 0.25000 0.06516 1.00000
  Cd16 Cd 0.75004 0.74996 0.43699 1.00000
  Cd17 Cd 0.74996 0.75004 0.56301 1.00000
  Cd18 Cd 0.00000 0.00000 0.18804 1.00000
  Cd19 Cd 0.24996 0.74996 0.61653 1.00000
  Cd20 Cd 0.50000 0.50000 0.68791 1.00000
  Cd21 Cd 0.75001 0.25001 0.88177 1.00000
  Cd22 Cd 0.50000 0.50000 0.18804 1.00000
  Cd23 Cd 0.25004 0.75004 0.38347 1.00000
  Cd24 Cd 0.74999 0.24999 0.11823 1.00000

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