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Ca2ZnNi

Alexandria ALEX

Alex-ID: agm013249078 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca2ZnNi
Alex-ID
agm013249078
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
296.69
ų
Cell a
8.4552
Å
Cell b
6.8338
Å
Cell c
6.8440
Å
α angle
103.68
°
β angle
89.91
°
γ angle
128.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZnNi
Ca
6.00 · 50.0%
Zn
3.00 · 25.0%
Ni
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.1688
eV/atom
Corrected total energy
-35.2239
eV
Raw total energy
-35.2239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_13016_spg8

Decomposition

Ca3Zn2Ni Ca2ZnNi2 Ca2Ni

Computed at

2025-04-16 13:20:05

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: agm013249078).

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 agm013249078
data_agm013249078
_cell_length_a     8.45524
_cell_length_b     6.83383
_cell_length_c     6.84399
_cell_angle_alpha  103.67731
_cell_angle_beta   89.91345
_cell_angle_gamma  128.15440
_cell_volume       296.69113
_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 0.26009 0.18684 0.40664 1.00000
  Ca2 Ca 0.92676 0.52018 0.73998 1.00000
  Ca3 Ca 0.59343 0.85351 0.07331 1.00000
  Ca4 Ca 0.73991 0.81316 0.59336 1.00000
  Ca5 Ca 0.40657 0.14649 0.92669 1.00000
  Ca6 Ca 0.07324 0.47982 0.26002 1.00000
  Zn1 Zn 0.83333 0.66667 0.16667 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.16667 0.33333 0.83333 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.66667 0.33333 0.33333 1.00000
  Ni3 Ni 0.33333 0.66667 0.66667 1.00000
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