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LiCa2In5Ni2

Alexandria ALEX

Alex-ID: agm005140405 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiCa2In5Ni2
Alex-ID
agm005140405
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
430.64
ų
Cell a
3.7571
Å
Cell b
10.7061
Å
Cell c
10.7061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2In5Ni2
Li
2.00 · 10.0%
Ca
4.00 · 20.0%
In
10.00 · 50.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.3105
eV/atom
Corrected total energy
-68.8769
eV
Raw total energy
-68.8769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
8.0433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

CaIn2Ni LiIn

Computed at

2022-07-14 22:25:54.604744

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: agm005140405).

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 agm005140405
data_agm005140405
_cell_length_a     3.75712
_cell_length_b     10.70613
_cell_length_c     10.70613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.64480
_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 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Ca1 Ca 0.00000 0.68119 0.18119 1.00000
  Ca2 Ca 0.00000 0.31881 0.81881 1.00000
  Ca3 Ca 0.00000 0.18119 0.31881 1.00000
  Ca4 Ca 0.00000 0.81881 0.68119 1.00000
  In1 In 0.50000 0.20525 0.06065 1.00000
  In2 In 0.50000 0.79475 0.93935 1.00000
  In3 In 0.50000 0.06065 0.79475 1.00000
  In4 In 0.50000 0.70525 0.43935 1.00000
  In5 In 0.50000 0.93935 0.20525 1.00000
  In6 In 0.50000 0.29475 0.56065 1.00000
  In7 In 0.50000 0.56065 0.70525 1.00000
  In8 In 0.50000 0.43935 0.29475 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.12122 0.62122 1.00000
  Ni2 Ni 0.00000 0.87878 0.37878 1.00000
  Ni3 Ni 0.00000 0.62122 0.87878 1.00000
  Ni4 Ni 0.00000 0.37878 0.12122 1.00000
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