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SnO

Alexandria ALEX

Alex-ID: agm079689975 · Space group: P-1 (#2)

Basic Information

Formula
SnO
Alex-ID
agm079689975
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
270.59
ų
Cell a
6.1320
Å
Cell b
7.4453
Å
Cell c
7.4590
Å
α angle
119.71
°
β angle
113.81
°
γ angle
78.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnO
Sn
6.00 · 50.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-1.6102
eV/atom
Corrected total energy
-73.0886
eV
Raw total energy
-68.8748
eV

Electronic Structure

Indirect band gap
1.3955
eV
Direct band gap
1.5424
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11227_spg2

Decomposition

SnO

Computed at

2025-02-02 22:52:19

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: agm079689975).

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 agm079689975
data_agm079689975
_cell_length_a     6.13198
_cell_length_b     7.44528
_cell_length_c     7.45899
_cell_angle_alpha  119.71054
_cell_angle_beta   113.80850
_cell_angle_gamma  78.20388
_cell_volume       270.59469
_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 0.26038 0.52947 0.30496 1.00000
  Sn2 Sn 0.73627 0.88601 0.43170 1.00000
  Sn3 Sn 0.73956 0.14743 0.10990 1.00000
  Sn4 Sn 0.26373 0.11399 0.56830 1.00000
  Sn5 Sn 0.26044 0.85257 0.89010 1.00000
  Sn6 Sn 0.73962 0.47053 0.69504 1.00000
  O1 O 0.38611 0.60024 0.64934 1.00000
  O2 O 0.61445 0.91276 0.13862 1.00000
  O3 O 0.61389 0.39976 0.35066 1.00000
  O4 O 0.38973 0.81350 0.37825 1.00000
  O5 O 0.38555 0.08724 0.86138 1.00000
  O6 O 0.61027 0.18650 0.62175 1.00000
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