material

SnO

ID:

mp-999142

DOI:

10.17188/1317491


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
Non-magnetic
Formation Energy / Atom
-1.200 eV

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

Energy Above Hull / Atom
0.444 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
6.85 g/cm3

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

Decomposes To
SnO
Band Gap
0.000 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CsI (mp-614603) <1 0 0> <1 0 1> 0.005 308.0
C (mp-48) <0 0 1> <1 0 1> 0.013 179.7
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.018 128.4
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.022 25.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.025 42.9
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.029 154.0
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.045 267.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.045 159.5
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.048 29.3
Cu (mp-30) <1 1 1> <1 1 1> 0.050 205.0
BN (mp-984) <1 0 0> <1 0 0> 0.052 211.5
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.053 197.4
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.055 308.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.062 205.0
CdS (mp-672) <1 1 1> <1 0 0> 0.063 155.1
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.065 333.7
TePb (mp-19717) <1 1 1> <1 0 0> 0.067 225.6
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.070 205.4
LiNbO3 (mp-3731) <1 1 1> <1 1 0> 0.072 259.2
GaN (mp-804) <1 1 1> <1 0 1> 0.078 154.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.079 21.5
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.083 128.4
GaP (mp-2490) <1 1 0> <1 0 1> 0.083 128.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.085 205.0
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.086 308.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.094 296.0
Te2W (mp-22693) <0 1 1> <1 0 1> 0.098 231.0
Si (mp-149) <1 1 1> <1 0 0> 0.101 155.1
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.102 155.1
Ag (mp-124) <1 1 0> <1 1 0> 0.102 219.3
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.103 279.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.106 211.5
Mg (mp-153) <1 0 0> <1 1 1> 0.106 117.1
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.108 333.7
GaN (mp-804) <1 1 0> <1 0 1> 0.109 205.4
MgO (mp-1265) <1 1 1> <1 1 0> 0.111 159.5
GaSe (mp-1943) <1 1 0> <1 1 1> 0.111 117.1
Au (mp-81) <1 1 0> <1 1 0> 0.112 219.3
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.113 126.9
Si (mp-149) <1 1 0> <1 0 1> 0.119 128.4
SiC (mp-7631) <1 0 1> <1 0 0> 0.121 141.0
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.122 128.4
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.123 279.1
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.125 128.4
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.130 154.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.134 107.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.135 155.1
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.137 119.6
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.148 154.0
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.152 128.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
132 -14 -14 0 0 0
-14 268 143 0 0 0
-14 143 268 0 0 0
0 0 0 67 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
7.7 0.3 0.3 0 0 0
0.3 5.2 -2.8 0 0 0
0.3 -2.8 5.2 0 0 0
0 0 0 14.9 0 0
0 0 0 0 45 0
0 0 0 0 0 45
Shear Modulus GV
59 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
3.18
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Sn_d O
Final Energy/Atom
-5.3215 eV
Corrected Energy
-22.6906 eV
-22.6906 eV = -21.2860 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • new ICSD batch
  • MP user submission

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)