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CaNi3

Alexandria ALEX

Alex-ID: agm005488450 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CaNi3
Alex-ID
agm005488450
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
125.54
ų
Cell a
5.8986
Å
Cell b
5.8986
Å
Cell c
4.1534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNi3
Ca
2.00 · 25.0%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2486
eV/atom
Formation energy
0.0842
eV/atom
Corrected total energy
-38.0338
eV
Raw total energy
-38.0338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.7442
Total magnetisation
2.0917
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Ca5Ni19 CaNi2

Computed at

2023-03-18 10:03:37.792462

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: agm005488450).

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 agm005488450
data_agm005488450
_cell_length_a     5.89861
_cell_length_b     5.89861
_cell_length_c     4.15338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.68912
_cell_volume       125.54031
_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 0.66571 0.33429 0.75000 1.00000
  Ca2 Ca 0.33429 0.66571 0.25000 1.00000
  Ni1 Ni 0.13651 0.86349 0.75000 1.00000
  Ni2 Ni 0.86349 0.13651 0.25000 1.00000
  Ni3 Ni 0.72957 0.86568 0.75000 1.00000
  Ni4 Ni 0.27043 0.13432 0.25000 1.00000
  Ni5 Ni 0.86568 0.72957 0.25000 1.00000
  Ni6 Ni 0.13432 0.27043 0.75000 1.00000
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