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Zr4ZnCo

Alexandria ALEX

Alex-ID: agm069178351 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Zr4ZnCo
Alex-ID
agm069178351
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
472.73
ų
Cell a
8.7424
Å
Cell b
8.7424
Å
Cell c
8.7424
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4ZnCo
Zr
16.00 · 66.7%
Zn
4.00 · 16.7%
Co
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.2046
eV/atom
Corrected total energy
-175.2891
eV
Raw total energy
-175.2891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.5324
Total magnetisation
-0.0050
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Zr3Co ZrZn

Computed at

2024-12-10 17:19:45

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: agm069178351).

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 agm069178351
data_agm069178351
_cell_length_a     8.74240
_cell_length_b     8.74240
_cell_length_c     8.74240
_cell_angle_alpha  60.02362
_cell_angle_beta   60.02362
_cell_angle_gamma  60.02362
_cell_volume       472.72663
_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
  Zr1 Zr 0.04664 0.65105 0.65105 1.00000
  Zr2 Zr 0.65105 0.04664 0.65105 1.00000
  Zr3 Zr 0.65115 0.65115 0.65115 1.00000
  Zr4 Zr 0.65105 0.65105 0.04664 1.00000
  Zr5 Zr 0.06526 0.43458 0.06526 1.00000
  Zr6 Zr 0.43462 0.06508 0.43462 1.00000
  Zr7 Zr 0.06508 0.43462 0.43462 1.00000
  Zr8 Zr 0.43458 0.06526 0.06526 1.00000
  Zr9 Zr 0.06526 0.06526 0.43458 1.00000
  Zr10 Zr 0.43462 0.43462 0.06508 1.00000
  Zr11 Zr 0.19942 0.80032 0.19942 1.00000
  Zr12 Zr 0.80020 0.19966 0.80020 1.00000
  Zr13 Zr 0.19966 0.80020 0.80020 1.00000
  Zr14 Zr 0.80032 0.19942 0.19942 1.00000
  Zr15 Zr 0.19942 0.19942 0.80032 1.00000
  Zr16 Zr 0.80020 0.80020 0.19966 1.00000
  Zn1 Zn 0.73945 0.42005 0.42005 1.00000
  Zn2 Zn 0.42005 0.73945 0.42005 1.00000
  Zn3 Zn 0.42004 0.42004 0.42004 1.00000
  Zn4 Zn 0.42005 0.42005 0.73945 1.00000
  Co1 Co 0.42005 0.85996 0.85996 1.00000
  Co2 Co 0.85996 0.42005 0.85996 1.00000
  Co3 Co 0.85991 0.85991 0.85991 1.00000
  Co4 Co 0.85996 0.85996 0.42005 1.00000
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