Navigation

HEAS Data Platform · Materials Science Database

Li2HfCd8

Alexandria ALEX

Alex-ID: agm005989596 · Space group: Immm (#71)

Basic Information

Formula
Li2HfCd8
Alex-ID
agm005989596
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
232.56
ų
Cell a
4.7191
Å
Cell b
7.5920
Å
Cell c
7.8811
Å
α angle
118.79
°
β angle
107.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2HfCd8
Li
2.00 · 18.2%
Hf
1.00 · 9.1%
Cd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.0767
eV/atom
Corrected total energy
-22.0130
eV
Raw total energy
-22.0130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
3.4827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

LiCd3 HfCd Cd

Computed at

2023-10-20 15:24:42

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: agm005989596).

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 agm005989596
data_agm005989596
_cell_length_a     4.71913
_cell_length_b     7.59202
_cell_length_c     7.88107
_cell_angle_alpha  118.79329
_cell_angle_beta   107.42134
_cell_angle_gamma  89.99999
_cell_volume       232.56197
_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 0.21351 0.71347 0.42703 1.00000
  Li2 Li 0.78649 0.28653 0.57297 1.00000
  Hf1 Hf 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.64311 0.84042 0.28622 1.00000
  Cd2 Cd 0.35690 0.55423 0.71379 1.00000
  Cd3 Cd 0.15755 0.15754 0.31510 1.00000
  Cd4 Cd 0.99999 0.30064 0.99998 1.00000
  Cd5 Cd 0.84245 0.84246 0.68490 1.00000
  Cd6 Cd 0.64310 0.44577 0.28621 1.00000
  Cd7 Cd 0.35689 0.15958 0.71378 1.00000
  Cd8 Cd 0.00001 0.69936 0.00002 1.00000
Get direct link