material

SnO

ID:

mp-2097

DOI:

10.17188/1196204


Tags: Romarchite Tin oxide

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.644 eV

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

Energy Above Hull / Atom
0.000 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
5.94 g/cm3

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

Decomposes To
Stable
Band Gap
0.410 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.000 194.8
Si (mp-149) <1 1 1> <1 0 0> 0.001 155.6
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.001 155.6
Si (mp-149) <1 0 0> <0 0 1> 0.002 30.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.002 175.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.003 30.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.003 155.6
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.003 220.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.003 119.9
CdS (mp-672) <1 0 1> <1 0 1> 0.005 98.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.007 233.4
Te2W (mp-22693) <1 0 0> <1 0 1> 0.007 98.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.007 155.6
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.009 281.9
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.010 155.6
WS2 (mp-224) <1 0 0> <1 0 1> 0.012 270.1
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.014 270.1
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.019 175.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.019 233.4
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.021 220.1
C (mp-66) <1 1 1> <1 0 0> 0.024 175.1
KCl (mp-23193) <1 1 0> <1 0 1> 0.024 171.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.024 27.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.024 254.7
KCl (mp-23193) <1 0 0> <1 0 1> 0.025 122.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.027 97.3
GaP (mp-2490) <1 1 1> <1 0 0> 0.028 155.6
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.028 175.1
TiO2 (mp-390) <1 0 1> <0 0 1> 0.029 119.9
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.036 270.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.037 27.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.037 192.6
GaSe (mp-1943) <1 0 0> <0 0 1> 0.040 134.8
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.040 175.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.044 250.6
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.044 209.7
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.045 192.6
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.046 134.8
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.046 137.5
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.047 55.0
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.047 155.6
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.048 275.1
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.049 270.1
AlN (mp-661) <1 0 0> <1 0 0> 0.054 77.8
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.055 155.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.055 134.8
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.059 219.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.062 254.7
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.062 220.1
BN (mp-984) <1 1 1> <1 0 0> 0.065 233.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 79 10 0 0 0
79 87 10 0 0 0
10 10 22 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
67.9 -61.4 -3 0 0 0
-61.4 67.9 -3 0 0 0
-3 -3 47.8 0 0 0
0 0 0 51.3 0 0
0 0 0 0 51.3 0
0 0 0 0 0 13.4
Shear Modulus GV
29 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
9.23
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.51 -0.00 -0.00
-0.00 7.51 -0.00
-0.00 -0.00 6.84
Dielectric Tensor εij (total)
22.04 -0.00 0.00
-0.00 22.03 0.00
0.00 0.00 12.12
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.29
Polycrystalline dielectric constant εpoly
(total)
18.73
Refractive Index n
2.70
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: O Sn_d
Final Energy/Atom
-5.7655 eV
Corrected Energy
-24.4666 eV
-24.4666 eV = -23.0620 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16481
  • 41954
  • 15516
  • 26597
  • 53926

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)