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Ca2Zn3Ni

Alexandria ALEX

Alex-ID: agm005683404 · Space group: Cm (#8)

Basic Information

Formula
Ca2Zn3Ni
Alex-ID
agm005683404
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
121.34
ų
Cell a
4.4478
Å
Cell b
5.6409
Å
Cell c
5.7158
Å
α angle
79.50
°
β angle
67.10
°
γ angle
66.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn3Ni
Ca
2.00 · 33.3%
Zn
3.00 · 50.0%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.2586
eV/atom
Corrected total energy
-15.1744
eV
Raw total energy
-15.1744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
2.8995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

Ca3Zn3Ni2 Ca2Zn3Ni2 CaZn2

Computed at

2023-08-07 06:31:06.787944

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: agm005683404).

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 agm005683404
data_agm005683404
_cell_length_a     4.44784
_cell_length_b     5.64094
_cell_length_c     5.71584
_cell_angle_alpha  79.49776
_cell_angle_beta   67.10269
_cell_angle_gamma  66.78099
_cell_volume       121.33908
_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 0.55312 0.19572 0.69805 1.00000
  Ca2 Ca 0.44390 0.80803 0.30417 1.00000
  Zn1 Zn 0.85242 0.59613 0.69903 1.00000
  Zn2 Zn 0.82133 0.24374 0.11360 1.00000
  Zn3 Zn 0.16667 0.75286 0.91381 1.00000
  Ni1 Ni 0.16257 0.40352 0.27134 1.00000
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