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Sn2MoO6

Alexandria ALEX

Alex-ID: agm003484875 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Sn2MoO6
Alex-ID
agm003484875
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
224.62
ų
Cell a
4.7977
Å
Cell b
4.7977
Å
Cell c
9.7583
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2MoO6
Sn
4.00 · 22.2%
Mo
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-2.1177
eV/atom
Corrected total energy
-135.2906
eV
Raw total energy
-119.8011
eV

Electronic Structure

Indirect band gap
1.1768
eV
Direct band gap
1.2263
eV
DOS at Fermi level
-0.0012
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

SnO2 MoO2

Computed at

2022-03-10 10:06:56.646296

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: agm003484875).

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 agm003484875
data_agm003484875
_cell_length_a     4.79774
_cell_length_b     4.79774
_cell_length_c     9.75831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.61961
_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
  Sn1 Sn 0.50000 0.50000 0.33288 1.00000
  Sn2 Sn 0.50000 0.50000 0.66712 1.00000
  Sn3 Sn 0.00000 0.00000 0.16712 1.00000
  Sn4 Sn 0.00000 0.00000 0.83288 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  O1 O 0.69359 0.69359 0.16556 1.00000
  O2 O 0.69359 0.69359 0.83444 1.00000
  O3 O 0.69798 0.69798 0.50000 1.00000
  O4 O 0.80202 0.19798 0.00000 1.00000
  O5 O 0.80641 0.19359 0.33444 1.00000
  O6 O 0.80641 0.19359 0.66556 1.00000
  O7 O 0.19359 0.80641 0.33444 1.00000
  O8 O 0.19359 0.80641 0.66556 1.00000
  O9 O 0.19798 0.80202 0.00000 1.00000
  O10 O 0.30202 0.30202 0.50000 1.00000
  O11 O 0.30641 0.30641 0.16556 1.00000
  O12 O 0.30641 0.30641 0.83444 1.00000
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