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Ca3ZnNi

Alexandria ALEX

Alex-ID: agm005854591 · Space group: C2/m (#12)

Basic Information

Formula
Ca3ZnNi
Alex-ID
agm005854591
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.04
ų
Cell a
6.0811
Å
Cell b
6.0811
Å
Cell c
8.9718
Å
α angle
67.55
°
β angle
67.55
°
γ angle
64.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3ZnNi
Ca
6.00 · 60.0%
Zn
2.00 · 20.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.1382
eV/atom
Corrected total energy
-27.5190
eV
Raw total energy
-27.5190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
6.3574
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC3_5566_spg2

Decomposition

Ca3Zn2Ni Ca5Zn3 Ca2Ni

Computed at

2023-07-03 01:20:09.703305

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: agm005854591).

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 agm005854591
data_agm005854591
_cell_length_a     6.08113
_cell_length_b     6.08113
_cell_length_c     8.97178
_cell_angle_alpha  67.55014
_cell_angle_beta   67.55013
_cell_angle_gamma  64.96435
_cell_volume       268.03987
_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 0.31074 0.31074 0.87061 1.00000
  Ca2 Ca 0.68926 0.68926 0.12939 1.00000
  Ca3 Ca 0.02548 0.02548 0.76488 1.00000
  Ca4 Ca 0.97452 0.97452 0.23512 1.00000
  Ca5 Ca 0.70766 0.70766 0.67392 1.00000
  Ca6 Ca 0.29234 0.29234 0.32608 1.00000
  Zn1 Zn 0.69503 0.30497 0.50000 1.00000
  Zn2 Zn 0.30497 0.69503 0.50000 1.00000
  Ni1 Ni 0.31936 0.68064 1.00000 1.00000
  Ni2 Ni 0.68064 0.31936 0.00000 1.00000
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