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SnMoO2

Alexandria ALEX

Alex-ID: agm003124702 · Space group: Cm (#8)

Basic Information

Formula
SnMoO2
Alex-ID
agm003124702
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
124.57
ų
Cell a
8.3314
Å
Cell b
5.5365
Å
Cell c
3.1017
Å
α angle
73.89
°
β angle
100.83
°
γ angle
114.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnMoO2
Mo
2.00 · 25.0%
Sn
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4329
eV/atom
Formation energy
-1.1956
eV/atom
Corrected total energy
-59.0659
eV
Raw total energy
-49.1947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1076
eV
DOS at Fermi level
1.2992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2289_spg8

Decomposition

MoO2 Mo SnO

Computed at

2015-07-10 23:53:05

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: agm003124702).

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 agm003124702
data_agm003124702
_cell_length_a     8.33136
_cell_length_b     5.53651
_cell_length_c     3.10166
_cell_angle_alpha  73.88566
_cell_angle_beta   100.82808
_cell_angle_gamma  114.56833
_cell_volume       124.57377
_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
  Mo1 Mo 0.55189 0.22604 0.84368 1.00000
  Mo2 Mo 0.58875 0.87935 0.53452 1.00000
  Sn1 Sn 0.12933 0.35839 0.56520 1.00000
  Sn2 Sn 0.97879 0.79117 0.27641 1.00000
  O1 O 0.74633 0.62480 0.74108 1.00000
  O2 O 0.37946 0.01039 0.36350 1.00000
  O3 O 0.76245 0.08980 0.01816 1.00000
  O4 O 0.40973 0.49206 0.63967 1.00000
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