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Mg(SnO2)2

Alexandria ALEX

Alex-ID: agm005273537 · Space group: C2/m (#12)

Basic Information

Formula
Mg(SnO2)2
Alex-ID
agm005273537
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.47
ų
Cell a
6.7845
Å
Cell b
6.7845
Å
Cell c
10.8407
Å
α angle
62.41
°
β angle
62.41
°
γ angle
27.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(SnO2)2
Mg
2.00 · 14.3%
Sn
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1616
eV/atom
Formation energy
-2.1019
eV/atom
Corrected total energy
-88.2922
eV
Raw total energy
-82.6739
eV

Electronic Structure

Indirect band gap
0.8952
eV
Direct band gap
1.1803
eV
DOS at Fermi level
-0.0652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_789_spg12

Decomposition

Sn3O4 Mg2SnO4

Computed at

2023-05-06 19:16:47.741774

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: agm005273537).

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 agm005273537
data_agm005273537
_cell_length_a     6.78453
_cell_length_b     6.78453
_cell_length_c     10.84066
_cell_angle_alpha  62.41480
_cell_angle_beta   62.41480
_cell_angle_gamma  27.63952
_cell_volume       203.47071
_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 0.29468 0.29468 0.24718 1.00000
  Mg2 Mg 0.70532 0.70532 0.75282 1.00000
  Sn1 Sn 0.63565 0.63565 0.12065 1.00000
  Sn2 Sn 0.09838 0.09838 0.58708 1.00000
  Sn3 Sn 0.90162 0.90162 0.41292 1.00000
  Sn4 Sn 0.36435 0.36435 0.87935 1.00000
  O1 O 0.85299 0.85299 0.76717 1.00000
  O2 O 0.45982 0.45982 0.22915 1.00000
  O3 O 0.54018 0.54018 0.77085 1.00000
  O4 O 0.14701 0.14701 0.23283 1.00000
  O5 O 0.17203 0.17203 0.96889 1.00000
  O6 O 0.76253 0.76253 0.36962 1.00000
  O7 O 0.82797 0.82797 0.03111 1.00000
  O8 O 0.23747 0.23747 0.63038 1.00000
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