Navigation

HEAS Data Platform · Materials Science Database

SnO

Alexandria ALEX

Alex-ID: agm073666042 · Space group: P-1 (#2)

Basic Information

Formula
SnO
Alex-ID
agm073666042
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
288.49
ų
Cell a
5.3763
Å
Cell b
6.5283
Å
Cell c
9.7004
Å
α angle
100.37
°
β angle
106.97
°
γ angle
110.87
°

Composition

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

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-1.5747
eV/atom
Corrected total energy
-72.6632
eV
Raw total energy
-68.4495
eV

Electronic Structure

Indirect band gap
1.1636
eV
Direct band gap
1.7045
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11227_spg2

Decomposition

SnO

Computed at

2025-02-06 08:38:03

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: agm073666042).

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 agm073666042
data_agm073666042
_cell_length_a     5.37634
_cell_length_b     6.52829
_cell_length_c     9.70038
_cell_angle_alpha  100.37010
_cell_angle_beta   106.97378
_cell_angle_gamma  110.87123
_cell_volume       288.49454
_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 0.03499 0.40784 0.65022 1.00000
  Sn2 Sn 0.20053 0.28694 0.05923 1.00000
  Sn3 Sn 0.96501 0.59216 0.34978 1.00000
  Sn4 Sn 0.31270 0.97905 0.73804 1.00000
  Sn5 Sn 0.79947 0.71306 0.94077 1.00000
  Sn6 Sn 0.68730 0.02095 0.26196 1.00000
  O1 O 0.87832 0.02650 0.10024 1.00000
  O2 O 0.04815 0.32392 0.42938 1.00000
  O3 O 0.43679 0.70884 0.77781 1.00000
  O4 O 0.56321 0.29116 0.22219 1.00000
  O5 O 0.95185 0.67608 0.57062 1.00000
  O6 O 0.12168 0.97350 0.89976 1.00000
Get direct link