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Zn5Cr

Alexandria ALEX

Alex-ID: agm005461807 · Space group: F-43m (#216)

Basic Information

Formula
Zn5Cr
Alex-ID
agm005461807
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
90.47
ų
Cell a
5.0390
Å
Cell b
5.0390
Å
Cell c
5.0390
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Cr
Zn
5.00 · 83.3%
Cr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
0.1397
eV/atom
Corrected total energy
-15.1761
eV
Raw total energy
-15.1761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5327
Total magnetisation
3.9553
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

Cr Zn

Computed at

2023-03-20 16:38:45.219311

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: agm005461807).

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 agm005461807
data_agm005461807
_cell_length_a     5.03895
_cell_length_b     5.03895
_cell_length_c     5.03895
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       90.47014
_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
  Zn1 Zn 0.87584 0.37472 0.37472 1.00000
  Zn2 Zn 0.75000 0.75000 0.75000 1.00000
  Zn3 Zn 0.37472 0.87584 0.37472 1.00000
  Zn4 Zn 0.37472 0.37472 0.37472 1.00000
  Zn5 Zn 0.37472 0.37472 0.87584 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
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