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Mn2Cd2SnO6

Alexandria ALEX

Alex-ID: agm004580903 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mn2Cd2SnO6
Alex-ID
agm004580903
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.18
ų
Cell a
5.5731
Å
Cell b
5.5731
Å
Cell c
5.7451
Å
α angle
99.94
°
β angle
99.94
°
γ angle
118.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cd2SnO6
Mn
2.00 · 18.2%
Cd
2.00 · 18.2%
Sn
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-1.7663
eV/atom
Corrected total energy
-73.3677
eV
Raw total energy
-65.7922
eV

Electronic Structure

Indirect band gap
0.0202
eV
Direct band gap
0.0490
eV
DOS at Fermi level
3.2371
Total magnetisation
9.9886
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

MnCdSnO4 MnCd31O32 MnO

Computed at

2022-06-24 16:06:36.934961

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: agm004580903).

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 agm004580903
data_agm004580903
_cell_length_a     5.57311
_cell_length_b     5.57311
_cell_length_c     5.74506
_cell_angle_alpha  99.93821
_cell_angle_beta   99.93821
_cell_angle_gamma  118.15917
_cell_volume       148.18032
_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 0.33841 0.66159 0.50000 1.00000
  Mn2 Mn 0.66159 0.33841 0.50000 1.00000
  Cd1 Cd 0.82463 0.17537 0.00000 1.00000
  Cd2 Cd 0.17537 0.82463 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.76408 0.76408 0.70664 1.00000
  O2 O 0.04702 0.38135 0.71931 1.00000
  O3 O 0.23592 0.23592 0.29336 1.00000
  O4 O 0.38135 0.04702 0.71931 1.00000
  O5 O 0.95298 0.61865 0.28069 1.00000
  O6 O 0.61865 0.95298 0.28069 1.00000
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