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CaInNi2

Alexandria ALEX

Alex-ID: agm005490950 · Space group: Cmcm (#63)

Basic Information

Formula
CaInNi2
Alex-ID
agm005490950
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
147.20
ų
Cell a
5.9170
Å
Cell b
5.9170
Å
Cell c
6.0697
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaInNi2
Ca
2.00 · 25.0%
In
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.1658
eV/atom
Corrected total energy
-34.0051
eV
Raw total energy
-34.0051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

CaInNi2

Computed at

2023-03-18 09:58:16.272273

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: agm005490950).

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 agm005490950
data_agm005490950
_cell_length_a     5.91702
_cell_length_b     5.91702
_cell_length_c     6.06970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.15809
_cell_volume       147.19726
_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 0.57586 0.42414 0.25000 1.00000
  Ca2 Ca 0.42414 0.57586 0.75000 1.00000
  In1 In 0.28380 0.71620 0.25000 1.00000
  In2 In 0.71620 0.28380 0.75000 1.00000
  Ni1 Ni 0.89684 0.10316 0.44048 1.00000
  Ni2 Ni 0.10316 0.89684 0.94048 1.00000
  Ni3 Ni 0.89684 0.10316 0.05952 1.00000
  Ni4 Ni 0.10316 0.89684 0.55952 1.00000
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