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ZnCr2

Alexandria ALEX

Alex-ID: agm005461805 · Space group: Cmcm (#63)

Basic Information

Formula
ZnCr2
Alex-ID
agm005461805
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
73.86
ų
Cell a
7.2202
Å
Cell b
7.2202
Å
Cell c
4.2888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr2
Zn
2.00 · 33.3%
Cr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2422
eV/atom
Formation energy
0.2422
eV/atom
Corrected total energy
-39.5971
eV
Raw total energy
-39.5971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1278
eV
DOS at Fermi level
3.0060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

Cr Zn

Computed at

2023-03-20 15:43:53.475856

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: agm005461805).

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 agm005461805
data_agm005461805
_cell_length_a     7.22019
_cell_length_b     7.22019
_cell_length_c     4.28875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.70911
_cell_volume       73.86210
_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 0.38283 0.61717 0.75000 1.00000
  Zn2 Zn 0.61717 0.38283 0.25000 1.00000
  Cr1 Cr 0.71436 0.28564 0.75000 1.00000
  Cr2 Cr 0.95225 0.04775 0.25000 1.00000
  Cr3 Cr 0.04775 0.95225 0.75000 1.00000
  Cr4 Cr 0.28564 0.71436 0.25000 1.00000
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