material

NiSnO3

ID:

mp-770398

DOI:

10.17188/1299754


Material Details

Final Magnetic Moment
4.001 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-1.620 eV

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

Energy Above Hull / Atom
0.011 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
6.51 g/cm3

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

Decomposes To
NiO + SnO2
Band Gap
1.772 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.001 171.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.001 317.9
ZnO (mp-2133) <1 0 0> <1 0 1> 0.007 157.6
Cu (mp-30) <1 1 1> <0 0 1> 0.009 293.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.010 171.2
GaN (mp-804) <0 0 1> <0 0 1> 0.024 171.2
BN (mp-984) <1 0 1> <0 0 1> 0.027 220.1
CdS (mp-672) <0 0 1> <0 0 1> 0.045 293.5
WS2 (mp-224) <1 0 0> <1 0 0> 0.048 224.8
Ge (mp-32) <1 1 1> <0 0 1> 0.048 171.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.058 342.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.061 97.8
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.070 129.8
BN (mp-984) <0 0 1> <0 0 1> 0.074 171.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.077 149.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.078 293.5
C (mp-48) <1 1 1> <1 0 1> 0.084 236.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.094 220.1
SiC (mp-7631) <1 1 0> <0 0 1> 0.096 244.5
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.106 259.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.115 366.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.116 293.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.116 293.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.118 293.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.119 220.1
Ag (mp-124) <1 0 0> <1 1 0> 0.129 259.6
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.129 129.8
AlN (mp-661) <0 0 1> <0 0 1> 0.133 317.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.139 269.0
Al (mp-134) <1 1 0> <0 0 1> 0.142 366.8
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.142 299.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.152 293.5
GaN (mp-804) <1 1 0> <0 0 1> 0.154 146.7
Au (mp-81) <1 0 0> <1 1 0> 0.161 259.6
Mg (mp-153) <1 1 0> <0 0 1> 0.164 146.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.165 293.5
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.169 48.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.190 317.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.191 269.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.195 317.9
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.196 317.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.203 366.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.204 195.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.204 171.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.213 24.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.220 299.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.227 24.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.229 195.6
Mg (mp-153) <1 0 0> <1 0 0> 0.230 149.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.235 73.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
278 131 93 4 -3 -0
131 278 93 -4 3 -0
93 93 227 -0 0 -0
4 -4 -0 70 -0 3
-3 3 0 -0 70 4
-0 -0 -0 3 4 74
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.9 -1.2 -0.4 0.3 0
-1.9 4.9 -1.2 0.4 -0.3 0
-1.2 -1.2 5.4 0 0 0
-0.4 0.4 0 14.4 0 -0.6
0.3 -0.3 0 0 14.4 -0.9
0 0 0 -0.6 -0.9 13.6
Shear Modulus GV
74 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
154 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg2FeWO6 (mvc-5956) 0.3861 0.002 4
Mg2TiWO6 (mvc-5939) 0.3160 0.062 4
LiCoOF2 (mp-849507) 0.3738 0.099 4
Li3Nb4FeO12 (mp-771984) 0.3468 0.041 4
Li3Nb4NiO12 (mp-772009) 0.2878 0.090 4
Pm2S3 (mp-867180) 0.0689 0.000 2
Yb3N2 (mp-864675) 0.0659 0.000 2
In2S3 (mp-22375) 0.0626 0.030 2
Ca3N2 (mp-1047) 0.0368 0.014 2
Fe2O3 (mp-24972) 0.0439 0.000 2
LiMgH3 (mp-23736) 0.1514 0.011 3
TiFeO3 (mp-19417) 0.1508 0.000 3
TiCoO3 (mp-19424) 0.1702 0.000 3
CoSnO3 (mp-761574) 0.1372 0.036 3
LiMnF3 (mp-764337) 0.1440 0.037 3
LaMgFeAgO6 (mvc-8987) 0.6969 0.080 5
Li4MnV2WO12 (mp-773239) 0.6544 0.091 5
Li4Fe2TeWO12 (mp-768021) 0.6122 0.075 5
Li4NbTe2WO12 (mp-763988) 0.6654 0.073 5
Li4V2CrTeO12 (mp-775632) 0.6756 0.103 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv Sn_d O
Final Energy/Atom
-5.6851 eV
Corrected Energy
-65.3929 eV
-65.3929 eV = -56.8512 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)