Navigation

HEAS Data Platform · Materials Science Database

Li3Cd4Ni

Alexandria ALEX

Alex-ID: agm005985605 · Space group: I4/mmm (#139)

Basic Information

Formula
Li3Cd4Ni
Alex-ID
agm005985605
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.06
ų
Cell a
4.5216
Å
Cell b
4.5216
Å
Cell c
7.4273
Å
α angle
107.70
°
β angle
107.70
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Cd4Ni
Ni
1.00 · 12.5%
Cd
4.00 · 50.0%
Li
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.1900
eV/atom
Corrected total energy
-16.7398
eV
Raw total energy
-16.7398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Li3Cd4 Ni

Computed at

2023-10-20 01:24:34

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: agm005985605).

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 agm005985605
data_agm005985605
_cell_length_a     4.52165
_cell_length_b     4.52164
_cell_length_c     7.42727
_cell_angle_alpha  107.70182
_cell_angle_beta   107.70327
_cell_angle_gamma  90.14316
_cell_volume       137.05542
_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
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.38093 0.38122 0.76130 1.00000
  Cd2 Cd 0.61907 0.61878 0.23870 1.00000
  Cd3 Cd 0.11878 0.11910 0.23869 1.00000
  Cd4 Cd 0.88122 0.88090 0.76131 1.00000
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.74412 0.24411 0.48861 1.00000
  Li3 Li 0.25588 0.75589 0.51139 1.00000
Get direct link