Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.345 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density5.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.800 eVIn 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. |
Hermann MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-7631) | <1 0 1> | <1 0 1> | 0.002 | 237.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.005 | 52.0 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.006 | 168.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.007 | 90.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.007 | 52.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.008 | 116.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.008 | 246.9 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.012 | 237.9 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.014 | 90.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.015 | 240.7 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 0.015 | 148.7 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.016 | 324.8 |
C (mp-66) | <1 1 0> | <1 1 1> | 0.017 | 144.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.017 | 90.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.020 | 214.0 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.021 | 214.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.022 | 231.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.026 | 160.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.027 | 267.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.028 | 187.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.029 | 231.6 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.030 | 237.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 1 0> | 0.030 | 231.6 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.031 | 240.5 |
PbS (mp-21276) | <1 0 0> | <1 1 0> | 0.032 | 185.3 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.032 | 240.7 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.036 | 214.0 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.040 | 272.8 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.041 | 288.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.042 | 231.6 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.051 | 267.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.052 | 52.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.052 | 155.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.053 | 324.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.053 | 207.9 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.054 | 52.0 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.057 | 207.9 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.058 | 214.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.058 | 155.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.059 | 90.9 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.061 | 116.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.064 | 277.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.064 | 246.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.065 | 214.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 0.079 | 237.9 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.081 | 231.6 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.082 | 90.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.084 | 267.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.086 | 207.9 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.092 | 103.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
85 | 21 | 3 | 0 | 0 | 0 |
21 | 85 | 3 | -0 | 0 | 0 |
3 | 3 | 5 | 0 | 0 | 0 |
0 | -0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.8 | -3 | -5.9 | -4.1 | 0 | 0 |
-3 | 12.8 | -5.9 | 4.1 | 0 | 0 |
-5.9 | -5.9 | 229.1 | 0 | 0 | 0 |
-4.1 | 4.1 | 0 | 611.4 | 0 | 0 |
0 | 0 | 0 | 0 | 611.4 | -8.1 |
0 | 0 | 0 | 0 | -8.1 | 31.5 |
Shear Modulus GV17 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy26.84 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.77 | 0.00 | 0.00 |
0.00 | 9.77 | 0.00 |
0.00 | 0.00 | 4.65 |
Dielectric Tensor εij (total) |
||
---|---|---|
20.27 | 0.00 | 0.00 |
0.00 | 20.27 | 0.00 |
0.00 | 0.00 | 4.85 |
Polycrystalline dielectric constant
εpoly∞
8.06
|
Polycrystalline dielectric constant
εpoly
15.13
|
Refractive Index n2.84 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.2072 | 0.001 | 3 |
TiNbS4 (mp-34289) | 0.1846 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.1921 | 0.022 | 3 |
Li2UBr6 (mp-531472) | 0.2093 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.1542 | 0.000 | 3 |
LiV2OF5 (mp-765048) | 0.7443 | 0.176 | 4 |
Ta2CrNO5 (mp-782717) | 0.7161 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6702 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.7330 | 0.077 | 4 |
NaLa6OsI12 (mp-569905) | 0.5461 | 0.000 | 4 |
FeBr2 (mp-22880) | 0.0581 | 0.282 | 2 |
FeCl2 (mp-571096) | 0.0712 | 0.324 | 2 |
FeI2 (mp-571122) | 0.0935 | 0.171 | 2 |
HfSe2 (mp-985831) | 0.0858 | 0.000 | 2 |
ZrSe2 (mp-2076) | 0.0803 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Se |
Final Energy/Atom-4.0062 eV |
Corrected Energy-12.0186 eV
-12.0186 eV = -12.0186 eV (uncorrected energy)
|
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)