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MnZnCr4O8

Alexandria ALEX

Alex-ID: agm061007445 · Space group: F-43m (#216)

Basic Information

Formula
MnZnCr4O8
Alex-ID
agm061007445
Elements
4
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
156.22
ų
Cell a
6.0453
Å
Cell b
6.0453
Å
Cell c
6.0453
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZnCr4O8
Mn
1.00 · 7.1%
Zn
1.00 · 7.1%
Cr
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-2.2891
eV/atom
Corrected total energy
-120.6544
eV
Raw total energy
-105.3032
eV

Electronic Structure

Indirect band gap
2.4447
eV
Direct band gap
2.4740
eV
DOS at Fermi level
0.0000
Total magnetisation
17.0000
μB

Additional Information

Prototype ID

ABC4D8_591_spg216

Decomposition

ZnCr2O4 MnCr2O4

Computed at

2024-09-13 12:52:51.876958

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: agm061007445).

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 agm061007445
data_agm061007445
_cell_length_a     6.04533
_cell_length_b     6.04533
_cell_length_c     6.04533
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       156.22335
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.75000 0.75000 0.75000 1.00000
  Cr1 Cr 0.37479 0.37479 0.37479 1.00000
  Cr2 Cr 0.87563 0.37479 0.37479 1.00000
  Cr3 Cr 0.37479 0.37479 0.87563 1.00000
  Cr4 Cr 0.37479 0.87563 0.37479 1.00000
  O1 O 0.13890 0.13890 0.13890 1.00000
  O2 O 0.58329 0.13890 0.13890 1.00000
  O3 O 0.13890 0.13890 0.58329 1.00000
  O4 O 0.13890 0.58329 0.13890 1.00000
  O5 O 0.61340 0.61340 0.61340 1.00000
  O6 O 0.15979 0.61340 0.61340 1.00000
  O7 O 0.61340 0.61340 0.15979 1.00000
  O8 O 0.61340 0.15979 0.61340 1.00000
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