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Ca4ZrNi

Alexandria ALEX

Alex-ID: agm005446595 · Space group: F-43m (#216)

Basic Information

Formula
Ca4ZrNi
Alex-ID
agm005446595
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
190.87
ų
Cell a
6.4627
Å
Cell b
6.4627
Å
Cell c
6.4627
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4ZrNi
Ca
4.00 · 66.7%
Zr
1.00 · 16.7%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
1.0649
eV/atom
Formation energy
0.9145
eV/atom
Corrected total energy
-16.8532
eV
Raw total energy
-16.8532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6720
Total magnetisation
3.2109
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

ZrNi Ca

Computed at

2023-03-19 06:37:44.739996

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: agm005446595).

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 agm005446595
data_agm005446595
_cell_length_a     6.46273
_cell_length_b     6.46273
_cell_length_c     6.46273
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       190.86790
_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 0.87586 0.37471 0.37471 1.00000
  Ca2 Ca 0.37471 0.37471 0.87586 1.00000
  Ca3 Ca 0.37471 0.87586 0.37471 1.00000
  Ca4 Ca 0.37471 0.37471 0.37471 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75000 0.75000 0.75000 1.00000
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