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ZnCr4O8

Alexandria ALEX

Alex-ID: agm005233124 · Space group: R-3m (#166)

Basic Information

Formula
ZnCr4O8
Alex-ID
agm005233124
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.74
ų
Cell a
6.0243
Å
Cell b
6.0243
Å
Cell c
6.0243
Å
α angle
58.91
°
β angle
58.91
°
γ angle
58.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr4O8
Zn
1.00 · 7.7%
Cr
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-1.9944
eV/atom
Corrected total energy
-105.3649
eV
Raw total energy
-91.6946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1398
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB4C8_0_spg166

Decomposition

CrO2 ZnCr2O4

Computed at

2023-05-06 13:59:31.101096

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: agm005233124).

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 agm005233124
data_agm005233124
_cell_length_a     6.02432
_cell_length_b     6.02432
_cell_length_c     6.02432
_cell_angle_alpha  58.90704
_cell_angle_beta   58.90704
_cell_angle_gamma  58.90704
_cell_volume       150.74371
_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 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  Cr4 Cr 0.00000 0.00000 0.00000 1.00000
  O1 O 0.75795 0.27453 0.75795 1.00000
  O2 O 0.72547 0.24205 0.24205 1.00000
  O3 O 0.24205 0.72547 0.24205 1.00000
  O4 O 0.24205 0.24205 0.72547 1.00000
  O5 O 0.27127 0.27127 0.27127 1.00000
  O6 O 0.72873 0.72873 0.72873 1.00000
  O7 O 0.75795 0.75795 0.27453 1.00000
  O8 O 0.27453 0.75795 0.75795 1.00000
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