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Ca2AlNi3

Alexandria ALEX

Alex-ID: agm034850332 · Space group: R-3m (#166)

Basic Information

Formula
Ca2AlNi3
Alex-ID
agm034850332
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
100.40
ų
Cell a
5.0841
Å
Cell b
5.0841
Å
Cell c
5.0841
Å
α angle
63.64
°
β angle
63.64
°
γ angle
63.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AlNi3
Ca
2.00 · 33.3%
Al
1.00 · 16.7%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.2905
eV/atom
Corrected total energy
-26.8443
eV
Raw total energy
-26.8443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Al3Ni5 Ca2Ni CaNi2

Computed at

2025-04-13 14:59:14

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: agm034850332).

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 agm034850332
data_agm034850332
_cell_length_a     5.08412
_cell_length_b     5.08412
_cell_length_c     5.08412
_cell_angle_alpha  63.64157
_cell_angle_beta   63.64157
_cell_angle_gamma  63.64157
_cell_volume       100.39952
_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 0.37467 0.37467 0.37467 1.00000
  Ca2 Ca 0.62533 0.62533 0.62533 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
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