material

SnO

ID:

mp-545820

DOI:

10.17188/1267129

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase

Material Details

Final Magnetic Moment
-0.031 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.643 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.84 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
SnO
Band Gap
0.535 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Cmce [64]
Hall
-C 2bc 2
Point Group
mmm
Crystal System
orthorhombic

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 239.8
GaN (mp-804) <1 1 1> <1 0 0> 335.8
LiF (mp-1138) <1 0 0> <0 0 1> 149.9
Si (mp-149) <1 1 0> <1 0 1> 127.0
CeO2 (mp-20194) <1 1 0> <1 0 1> 127.0
Si (mp-149) <1 0 0> <0 0 1> 30.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 89.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 30.0
CdS (mp-672) <1 0 1> <0 0 1> 359.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 56.0
Ni (mp-23) <1 1 0> <1 0 1> 190.5
TbScO3 (mp-31119) <0 0 1> <1 0 1> 63.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 209.8
SiC (mp-7631) <1 0 1> <0 0 1> 239.8
SiC (mp-11714) <1 0 0> <1 1 0> 158.3
Mg (mp-153) <1 1 1> <1 0 0> 335.8
BN (mp-984) <1 1 0> <1 1 1> 169.3
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 127.0
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 190.5
C (mp-48) <0 0 1> <0 0 1> 209.8
YVO4 (mp-19133) <1 1 1> <1 0 0> 167.9
SiO2 (mp-6930) <1 1 0> <1 0 1> 190.5
LiF (mp-1138) <1 1 0> <1 0 1> 190.5
DyScO3 (mp-31120) <0 0 1> <1 0 1> 63.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 329.7
GaSe (mp-1943) <1 0 0> <0 0 1> 269.8
BN (mp-984) <1 1 1> <0 0 1> 239.8
ZnO (mp-2133) <1 0 1> <1 1 1> 253.9
GaP (mp-2490) <1 1 0> <1 0 1> 127.0
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 269.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 84.6
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 209.8
GdScO3 (mp-5690) <0 0 1> <1 0 1> 63.5
Mg (mp-153) <0 0 1> <0 0 1> 209.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 167.9
TiO2 (mp-2657) <1 0 1> <1 0 1> 127.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 56.0
GaP (mp-2490) <1 0 0> <0 0 1> 30.0
Ge (mp-32) <1 1 0> <1 0 1> 190.5
BN (mp-984) <1 0 1> <1 0 1> 317.5
LaF3 (mp-905) <1 0 1> <1 0 0> 279.9
CeO2 (mp-20194) <1 1 1> <1 1 1> 253.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 167.9
GdScO3 (mp-5690) <0 1 1> <0 0 1> 269.8
CaF2 (mp-2741) <1 1 0> <1 0 1> 127.0
TiO2 (mp-390) <1 0 0> <0 0 1> 149.9
Si (mp-149) <1 1 1> <1 1 1> 253.9
C (mp-48) <1 1 0> <1 1 1> 169.3
Ag (mp-124) <1 1 1> <1 1 0> 237.4
MoSe2 (mp-1634) <1 0 0> <1 1 0> 158.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 12 7 0 0 0
12 25 12 0 0 0
7 12 158 0 0 0
0 0 0 21 0 0
0 0 0 0 5 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
6.6 -3.2 0 0 0 0
-3.2 43.4 -3.2 0 0 0
0 -3.2 6.6 0 0 0
0 0 0 48.6 0 0
0 0 0 0 209.2 0
0 0 0 0 0 48.6
Shear Modulus GV
30 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
23 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
7.60
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsMnAs (mp-505016) 0.6184 0.012 3
KMnP (mp-863661) 0.6471 0.001 3
KMnP (mp-20422) 0.6375 0.000 3
BaFeS (mp-1096808) 0.6136 0.673 3
RbMnAs (mp-20242) 0.6118 0.038 3
LaZnPO (mp-7060) 0.4669 0.000 4
PrFePO (mp-505258) 0.3883 0.668 4
SmFePO (mp-505259) 0.4135 0.679 4
EuCuSeO (mp-510596) 0.4526 0.000 4
BaCuSeO (mp-1096855) 0.2596 0.253 4
PbO (mp-672237) 0.1478 0.000 2
SnO (mp-2097) 0.1104 0.000 2
FeS (mp-505531) 0.3175 0.000 2
PbO (mp-19921) 0.1289 0.000 2
TiSe (mp-13152) 0.3384 0.297 2
SrNd7Fe8(AsO)8 (mp-705458) 0.6398 0.162 5
NaSr7Cu8(SF)8 (mp-603276) 0.5489 0.007 5
SrNd5Fe6(AsO)6 (mp-694989) 0.6279 0.172 5
Np (mp-7098) 0.6426 0.081 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

The synthesis protocol for antimony-doped SnO2 fibre-in-tubes is similar to the previously reported niobium-doped materials.[53] SbCl3 (0.050.1g; 99%, SigmaAldrich), corresponding to doping levels [...]
The SnO nanosheets were synthesized from an aqueous solution containing 50mM tin(II) fluoride (SnF2) and 2.0M urea at 60C (see Experimental Section). Silica glass and ITO as substrates were immers [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition SnO.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O O Sn_d Sn_d O O Sn_d Sn_d
Final Energy/Atom
-5.7645 eV
Corrected Energy
-48.9253 eV
-48.9253 eV = -46.1161 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60619
Submitted by
User remarks:
  • High pressure experimental phase
  • Tin (II) oxide - red modification

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)