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 / Atom0.144 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.144 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. |
Density3.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC |
Band Gap4.408 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.000 | 22.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.000 | 171.3 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.001 | 66.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.002 | 22.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.004 | 66.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.011 | 171.3 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.013 | 116.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.013 | 105.0 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.028 | 237.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.029 | 116.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.053 | 292.8 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.063 | 171.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.066 | 60.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.068 | 105.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.069 | 105.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.078 | 66.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.082 | 38.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.084 | 38.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.088 | 298.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.098 | 110.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.102 | 116.0 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.104 | 309.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.110 | 198.9 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.111 | 309.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.120 | 66.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.126 | 5.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.145 | 193.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.166 | 193.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.168 | 193.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.170 | 138.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.178 | 22.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.185 | 265.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.186 | 66.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.189 | 248.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.197 | 138.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.198 | 71.8 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.199 | 105.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.204 | 221.0 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.207 | 265.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.212 | 71.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.234 | 105.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.234 | 298.4 |
Ga2O3 (mp-886) | <1 1 1> | <0 0 1> | 0.251 | 254.2 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.252 | 298.4 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 0.253 | 105.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.254 | 143.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.256 | 243.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.259 | 88.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.260 | 298.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.280 | 132.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1160 | 97 | 47 | 7 | 0 | 0 |
97 | 1160 | 47 | -7 | 0 | 0 |
47 | 47 | 1218 | 0 | 0 | 0 |
7 | -7 | 0 | 483 | 0 | 0 |
0 | 0 | 0 | 0 | 483 | 7 |
0 | 0 | 0 | 0 | 7 | 531 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
0.9 | -0.1 | -0.0 | -0.0 | -0.0 | -0.0 |
-0.1 | 0.9 | -0.0 | 0.0 | 0.0 | -0.0 |
-0.0 | -0.0 | 0.8 | -0.0 | -0.0 | 0.0 |
-0.0 | 0.0 | -0.0 | 2.1 | -0.0 | 0.0 |
0.0 | 0.0 | -0.0 | -0.0 | 2.1 | -0.0 |
-0.0 | -0.0 | 0.0 | 0.0 | -0.0 | 1.9 |
Shear Modulus GV523 GPa |
Bulk Modulus KV435 GPa |
Shear Modulus GR520 GPa |
Bulk Modulus KR435 GPa |
Shear Modulus GVRH521 GPa |
Bulk Modulus KVRH435 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.07 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si3NiP4 (mp-8311) | 0.1797 | 0.000 | 3 |
Cu2SiTe3 (mp-675120) | 0.1802 | 0.001 | 3 |
Li3SbS4 (mp-760415) | 0.1713 | 0.005 | 3 |
GaCuTe2 (mp-3839) | 0.1802 | 0.000 | 3 |
CrCd3Te4 (mp-1079533) | 0.1770 | 0.115 | 3 |
CoCu2SiS4 (mp-556830) | 0.1695 | 0.065 | 4 |
FeCu2SiSe4 (mp-1025510) | 0.1740 | 0.223 | 4 |
ZnCu2GeS4 (mp-6408) | 0.1550 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.1665 | 0.065 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.1704 | 0.000 | 4 |
ZnS (mp-557062) | 0.0178 | 0.001 | 2 |
SiC (mp-582034) | 0.0171 | 0.000 | 2 |
ZnS (mp-556392) | 0.0174 | 0.001 | 2 |
SiC (mp-9947) | 0.0176 | 0.009 | 2 |
ZnS (mp-557009) | 0.0178 | 0.001 | 2 |
C (mp-611448) | 0.0117 | 0.143 | 1 |
C (mp-616440) | 0.0115 | 0.141 | 1 |
C (mp-569517) | 0.0255 | 0.145 | 1 |
C (mp-611426) | 0.0722 | 0.146 | 1 |
Ge (mp-1091415) | 0.0735 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-9.0824 eV |
Corrected Energy-127.1537 eV
Uncorrected energy = -127.1537 eV
Corrected energy = -127.1537 eV
|
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)