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Li2Ca2Ni15

Alexandria ALEX

Alex-ID: agm003302011 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Ca2Ni15
Alex-ID
agm003302011
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
244.29
ų
Cell a
6.2863
Å
Cell b
6.2863
Å
Cell c
6.2863
Å
α angle
83.75
°
β angle
83.75
°
γ angle
83.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca2Ni15
Li
2.00 · 10.5%
Ca
2.00 · 10.5%
Ni
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0997
eV/atom
Corrected total energy
-96.4843
eV
Raw total energy
-96.4843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
26.0456
Total magnetisation
6.9067
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Li2Ca2Ni15

Computed at

2022-01-18 00:43:20.452827

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: agm003302011).

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 agm003302011
data_agm003302011
_cell_length_a     6.28634
_cell_length_b     6.28634
_cell_length_c     6.28634
_cell_angle_alpha  83.74857
_cell_angle_beta   83.74857
_cell_angle_gamma  83.74857
_cell_volume       244.29167
_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 0.09682 0.09682 0.09682 1.00000
  Li2 Li 0.90318 0.90318 0.90318 1.00000
  Ca1 Ca 0.34426 0.34426 0.34426 1.00000
  Ca2 Ca 0.65574 0.65574 0.65574 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.70149 0.29851 1.00000
  Ni5 Ni 0.70149 0.29851 0.00000 1.00000
  Ni6 Ni 0.29851 0.00000 0.70149 1.00000
  Ni7 Ni 0.29851 0.70149 0.00000 1.00000
  Ni8 Ni 0.70149 0.00000 0.29851 1.00000
  Ni9 Ni 0.00000 0.29851 0.70149 1.00000
  Ni10 Ni 0.15478 0.65636 0.65636 1.00000
  Ni11 Ni 0.65636 0.65636 0.15478 1.00000
  Ni12 Ni 0.65636 0.15478 0.65636 1.00000
  Ni13 Ni 0.84522 0.34364 0.34364 1.00000
  Ni14 Ni 0.34364 0.34364 0.84522 1.00000
  Ni15 Ni 0.34364 0.84522 0.34364 1.00000
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