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Mn2CuO4

Alexandria ALEX

Alex-ID: agm005223365 · Space group: R3m (#160)

Basic Information

Formula
Mn2CuO4
Alex-ID
agm005223365
Elements
3
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
155.54
ų
Cell a
6.0076
Å
Cell b
6.0076
Å
Cell c
6.0076
Å
α angle
60.64
°
β angle
60.64
°
γ angle
60.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CuO4
Mn
4.00 · 28.6%
Cu
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-1.6430
eV/atom
Corrected total energy
-107.6661
eV
Raw total energy
-95.3244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6373
Total magnetisation
13.9997
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Mn2O3 CuO

Computed at

2023-05-06 19:02:07.316123

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: agm005223365).

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 agm005223365
data_agm005223365
_cell_length_a     6.00755
_cell_length_b     6.00755
_cell_length_c     6.00755
_cell_angle_alpha  60.64360
_cell_angle_beta   60.64360
_cell_angle_gamma  60.64360
_cell_volume       155.54057
_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 0.99437 0.99437 0.99437 1.00000
  Mn2 Mn 0.37539 0.37539 0.87341 1.00000
  Mn3 Mn 0.87341 0.37539 0.37539 1.00000
  Mn4 Mn 0.37539 0.87341 0.37539 1.00000
  Cu1 Cu 0.75355 0.75355 0.75355 1.00000
  Cu2 Cu 0.37568 0.37568 0.37568 1.00000
  O1 O 0.61948 0.61948 0.61948 1.00000
  O2 O 0.61979 0.16338 0.61979 1.00000
  O3 O 0.16338 0.61979 0.61979 1.00000
  O4 O 0.61979 0.61979 0.16338 1.00000
  O5 O 0.13237 0.13237 0.58290 1.00000
  O6 O 0.13237 0.58290 0.13237 1.00000
  O7 O 0.58290 0.13237 0.13237 1.00000
  O8 O 0.13212 0.13212 0.13212 1.00000
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