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MnCuO2

Alexandria ALEX

Alex-ID: agm074239529 · Space group: C2/m (#12)

Basic Information

Formula
MnCuO2
Alex-ID
agm074239529
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.61
ų
Cell a
3.2068
Å
Cell b
3.2068
Å
Cell c
17.2544
Å
α angle
85.67
°
β angle
94.33
°
γ angle
124.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCuO2
Mn
3.00 · 25.0%
Cu
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.5177
eV/atom
Corrected total energy
-87.9496
eV
Raw total energy
-78.6933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4600
eV
DOS at Fermi level
0.6142
Total magnetisation
11.9996
μB

Additional Information

Prototype ID

ABC2_825_spg166

Decomposition

MnCuO2

Computed at

2025-01-23 02:41:08

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: agm074239529).

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 agm074239529
data_agm074239529
_cell_length_a     3.20684
_cell_length_b     3.20684
_cell_length_c     17.25437
_cell_angle_alpha  85.67319
_cell_angle_beta   94.32681
_cell_angle_gamma  124.55343
_cell_volume       145.60836
_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
  Mn2 Mn 0.91215 0.08785 0.66656 1.00000
  Mn3 Mn 0.08785 0.91215 0.33344 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.67903 0.32097 0.16670 1.00000
  Cu3 Cu 0.32097 0.67903 0.83330 1.00000
  O1 O 0.34031 0.65969 0.93993 1.00000
  O2 O 0.54076 0.45924 0.60650 1.00000
  O3 O 0.71614 0.28386 0.27340 1.00000
  O4 O 0.65969 0.34031 0.06007 1.00000
  O5 O 0.45924 0.54076 0.39350 1.00000
  O6 O 0.28386 0.71614 0.72660 1.00000
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