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Li5(Ca2Ni)2

Alexandria ALEX

Alex-ID: agm005679623 · Space group: P2/m (#10)

Basic Information

Formula
Li5(Ca2Ni)2
Alex-ID
agm005679623
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
279.39
ų
Cell a
4.0360
Å
Cell b
7.5996
Å
Cell c
9.1323
Å
α angle
94.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(Ca2Ni)2
Li
5.00 · 45.5%
Ca
4.00 · 36.4%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.0118
eV/atom
Corrected total energy
-29.2751
eV
Raw total energy
-29.2751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_24_spg10

Decomposition

Ca2Ni Li

Computed at

2023-06-22 01:44:52.622705

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: agm005679623).

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 agm005679623
data_agm005679623
_cell_length_a     4.03599
_cell_length_b     7.59958
_cell_length_c     9.13228
_cell_angle_alpha  94.10104
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.38624
_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 0.56120 0.33287 1.00000
  Li2 Li 0.00000 0.16151 0.14979 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.83849 0.85021 1.00000
  Li5 Li 0.00000 0.43880 0.66713 1.00000
  Ca1 Ca 0.50000 0.78410 0.56834 1.00000
  Ca2 Ca 0.50000 0.18024 0.83774 1.00000
  Ca3 Ca 0.50000 0.21590 0.43166 1.00000
  Ca4 Ca 0.50000 0.81976 0.16226 1.00000
  Ni1 Ni 0.00000 0.06531 0.62175 1.00000
  Ni2 Ni 0.00000 0.93469 0.37825 1.00000
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