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Li14CdNi

Alexandria ALEX

Alex-ID: agm005809752 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Li14CdNi
Alex-ID
agm005809752
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
285.89
ų
Cell a
5.9969
Å
Cell b
5.9969
Å
Cell c
9.5125
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li14CdNi
Li
14.00 · 87.5%
Cd
1.00 · 6.3%
Ni
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-33.5407
eV
Raw total energy
-33.5407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
7.9853
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

Li7Cd Li LiNi

Computed at

2023-07-18 22:00:33.384647

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: agm005809752).

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 agm005809752
data_agm005809752
_cell_length_a     5.99692
_cell_length_b     5.99692
_cell_length_c     9.51251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.31087
_cell_volume       285.89305
_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 0.22337 0.77663 0.00000 1.00000
  Li2 Li 0.71549 0.28451 0.00000 1.00000
  Li3 Li 0.02278 0.46886 0.50000 1.00000
  Li4 Li 0.22251 0.28228 0.00000 1.00000
  Li5 Li 0.53114 0.97722 0.50000 1.00000
  Li6 Li 0.71772 0.77749 0.00000 1.00000
  Li7 Li 0.37821 0.13508 0.73240 1.00000
  Li8 Li 0.37821 0.13508 0.26760 1.00000
  Li9 Li 0.86492 0.62179 0.73240 1.00000
  Li10 Li 0.86492 0.62179 0.26760 1.00000
  Li11 Li 0.38676 0.61324 0.72694 1.00000
  Li12 Li 0.38676 0.61324 0.27306 1.00000
  Li13 Li 0.87487 0.12513 0.75227 1.00000
  Li14 Li 0.87487 0.12513 0.24773 1.00000
  Cd1 Cd 0.02405 0.97595 0.50000 1.00000
  Ni1 Ni 0.53342 0.46658 0.50000 1.00000
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