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HEAS Data Platform · Materials Science Database

CaIn9Ni2

Alexandria ALEX

Alex-ID: agm044484061 · Space group: P6/mmm (#191)

Basic Information

Formula
CaIn9Ni2
Alex-ID
agm044484061
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
291.00
ų
Cell a
8.8786
Å
Cell b
8.8786
Å
Cell c
4.2626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaIn9Ni2
Ca
1.00 · 8.3%
In
9.00 · 75.0%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.0828
eV/atom
Corrected total energy
-39.4904
eV
Raw total energy
-39.4904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

In3Ni2 CaIn4Ni In

Computed at

2025-05-19 06:13:45

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: agm044484061).

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 agm044484061
data_agm044484061
_cell_length_a     8.87862
_cell_length_b     8.87862
_cell_length_c     4.26264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       291.00436
_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
  In1 In 0.79522 0.59044 0.50000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.79522 0.20478 0.50000 1.00000
  In5 In 0.20478 0.40956 0.50000 1.00000
  In6 In 0.59044 0.79522 0.50000 1.00000
  In7 In 0.20478 0.79522 0.50000 1.00000
  In8 In 0.50000 0.50000 0.00000 1.00000
  In9 In 0.40956 0.20478 0.50000 1.00000
  Ni1 Ni 0.66667 0.33333 0.00000 1.00000
  Ni2 Ni 0.33333 0.66667 0.00000 1.00000
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