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MgCr4CuO8

Alexandria ALEX

Alex-ID: agm061361795 · Space group: F-43m (#216)

Basic Information

Formula
MgCr4CuO8
Alex-ID
agm061361795
Elements
4
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
152.01
ų
Cell a
5.9905
Å
Cell b
5.9905
Å
Cell c
5.9905
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr4CuO8
Mg
1.00 · 7.1%
Cr
4.00 · 28.6%
Cu
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-2.2608
eV/atom
Corrected total energy
-115.5649
eV
Raw total energy
-101.8946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4755
Total magnetisation
10.9998
μB

Additional Information

Prototype ID

ABC4D8_591_spg216

Decomposition

MgCr2O4 Cr2O3 CuO

Computed at

2024-09-13 12:47:09.951137

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: agm061361795).

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 agm061361795
data_agm061361795
_cell_length_a     5.99049
_cell_length_b     5.99049
_cell_length_c     5.99049
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       152.01030
_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
  Mg1 Mg 0.75000 0.75000 0.75000 1.00000
  Cr1 Cr 0.12474 0.62578 0.12474 1.00000
  Cr2 Cr 0.12474 0.12474 0.12474 1.00000
  Cr3 Cr 0.62578 0.12474 0.12474 1.00000
  Cr4 Cr 0.12474 0.12474 0.62578 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  O1 O 0.88626 0.34122 0.88626 1.00000
  O2 O 0.88626 0.88626 0.88626 1.00000
  O3 O 0.34122 0.88626 0.88626 1.00000
  O4 O 0.88626 0.88626 0.34122 1.00000
  O5 O 0.36294 0.91117 0.36294 1.00000
  O6 O 0.36294 0.36294 0.36294 1.00000
  O7 O 0.91117 0.36294 0.36294 1.00000
  O8 O 0.36294 0.36294 0.91117 1.00000
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