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Ca(InNi)4

Alexandria ALEX

Alex-ID: agm006041265 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Ca(InNi)4
Alex-ID
agm006041265
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
334.63
ų
Cell a
5.9874
Å
Cell b
5.9874
Å
Cell c
9.3345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(InNi)4
Ca
2.00 · 11.1%
In
8.00 · 44.4%
Ni
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
-0.0956
eV/atom
Corrected total energy
-74.1536
eV
Raw total energy
-74.1536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
12.8042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_61_spg137

Decomposition

Ca3(InNi2)4 CaIn2Ni InNi

Computed at

2023-08-10 21:13:58.606706

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: agm006041265).

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 agm006041265
data_agm006041265
_cell_length_a     5.98742
_cell_length_b     5.98742
_cell_length_c     9.33445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.63296
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.76486 0.80290 1.00000
  In2 In 0.50000 0.23514 0.80290 1.00000
  In3 In 0.76486 0.50000 0.19710 1.00000
  In4 In 0.23514 0.50000 0.19710 1.00000
  In5 In 0.26486 0.00000 0.30290 1.00000
  In6 In 0.73514 0.00000 0.30290 1.00000
  In7 In 0.00000 0.26486 0.69710 1.00000
  In8 In 0.00000 0.73514 0.69710 1.00000
  Ni1 Ni 0.20285 0.50000 0.91897 1.00000
  Ni2 Ni 0.79715 0.50000 0.91897 1.00000
  Ni3 Ni 0.50000 0.79715 0.08103 1.00000
  Ni4 Ni 0.50000 0.20285 0.08103 1.00000
  Ni5 Ni 0.00000 0.70285 0.41897 1.00000
  Ni6 Ni 0.00000 0.29715 0.41897 1.00000
  Ni7 Ni 0.29715 0.00000 0.58103 1.00000
  Ni8 Ni 0.70285 0.00000 0.58103 1.00000
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