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CaZnNi

Alexandria ALEX

Alex-ID: agm005595367 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CaZnNi
Alex-ID
agm005595367
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
106.31
ų
Cell a
5.2870
Å
Cell b
5.2870
Å
Cell c
5.2870
Å
α angle
92.09
°
β angle
118.45
°
γ angle
119.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZnNi
Ca
2.00 · 33.3%
Zn
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.2193
eV/atom
Corrected total energy
-19.4442
eV
Raw total energy
-19.4442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
4.7074
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ca2Zn3Ni2 Ca2ZnNi2

Computed at

2023-06-17 01:57:35.020355

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: agm005595367).

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 agm005595367
data_agm005595367
_cell_length_a     5.28704
_cell_length_b     5.28704
_cell_length_c     5.28704
_cell_angle_alpha  92.08780
_cell_angle_beta   118.45383
_cell_angle_gamma  119.15138
_cell_volume       106.31187
_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 0.25000 0.13185 0.88185 1.00000
  Ca2 Ca 0.75000 0.86815 0.11815 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
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