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Mn2Cu3SnO6

Alexandria ALEX

Alex-ID: agm020952925 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cu3SnO6
Alex-ID
agm020952925
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.43
ų
Cell a
5.6111
Å
Cell b
5.6111
Å
Cell c
6.0781
Å
α angle
81.05
°
β angle
81.05
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cu3SnO6
Mn
2.00 · 16.7%
Cu
3.00 · 25.0%
Sn
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.5257
eV/atom
Corrected total energy
-82.8797
eV
Raw total energy
-75.3042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
5.2367
Total magnetisation
8.9877
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

SnO2 MnCuO2 Cu

Computed at

2024-10-16 00:02:33.560324

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: agm020952925).

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 agm020952925
data_agm020952925
_cell_length_a     5.61106
_cell_length_b     5.61106
_cell_length_c     6.07815
_cell_angle_alpha  81.04916
_cell_angle_beta   81.04916
_cell_angle_gamma  120.03605
_cell_volume       157.43226
_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 0.33310 0.66690 0.00000 1.00000
  Mn2 Mn 0.66690 0.33310 0.00000 1.00000
  Cu1 Cu 0.15812 0.84188 0.50000 1.00000
  Cu2 Cu 0.84188 0.15812 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.06175 0.73744 0.81709 1.00000
  O2 O 0.61289 0.61289 0.18325 1.00000
  O3 O 0.93825 0.26256 0.18291 1.00000
  O4 O 0.73744 0.06175 0.81709 1.00000
  O5 O 0.38711 0.38711 0.81675 1.00000
  O6 O 0.26256 0.93825 0.18291 1.00000
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