Navigation

HEAS Data Platform · Materials Science Database

Ca2InNi

Alexandria ALEX

Alex-ID: agm002810491 · Space group: I-42d (#122)

Basic Information

Formula
Ca2InNi
Alex-ID
agm002810491
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
254.28
ų
Cell a
10.1041
Å
Cell b
10.1041
Å
Cell c
7.5664
Å
α angle
48.11
°
β angle
48.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2InNi
Ni
2.00 · 25.0%
Ca
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2400
eV/atom
Formation energy
-0.0793
eV/atom
Corrected total energy
-25.7501
eV
Raw total energy
-25.7501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

CaIn Ca8In3 CaNi2

Computed at

2016-11-01 20:40:40

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: agm002810491).

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 agm002810491
data_agm002810491
_cell_length_a     10.10413
_cell_length_b     10.10413
_cell_length_c     7.56637
_cell_angle_alpha  48.11021
_cell_angle_beta   48.11021
_cell_angle_gamma  90.00000
_cell_volume       254.27716
_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
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Ca1 Ca 0.46697 0.12500 0.25000 1.00000
  Ca2 Ca 0.28303 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.53303 0.75000 1.00000
  Ca4 Ca 0.87500 0.71697 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
Get direct link