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Ca4Ni3

Alexandria ALEX

Alex-ID: agm005488379 · Space group: P6/mmm (#191)

Basic Information

Formula
Ca4Ni3
Alex-ID
agm005488379
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
155.55
ų
Cell a
5.4696
Å
Cell b
5.4696
Å
Cell c
6.0040
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ni3
Ca
4.00 · 57.1%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3566
eV/atom
Formation energy
0.2092
eV/atom
Corrected total energy
-23.8955
eV
Raw total energy
-23.8955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.2581
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A3B4_119_spg191

Decomposition

Ca2Ni CaNi2

Computed at

2023-03-17 22:35:10.386747

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: agm005488379).

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 agm005488379
data_agm005488379
_cell_length_a     5.46960
_cell_length_b     5.46960
_cell_length_c     6.00399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       155.55409
_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 0.22597 1.00000
  Ca2 Ca 0.00000 0.00000 0.77403 1.00000
  Ca3 Ca 0.66667 0.33333 0.50000 1.00000
  Ca4 Ca 0.33333 0.66667 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
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