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 / Atom0.437 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.437 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC |
Band Gap0.000 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 MauguinCmmm [65] |
Hall-C 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.005 | 78.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.006 | 211.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.006 | 126.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.009 | 42.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 0.011 | 237.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 0.013 | 27.1 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.015 | 105.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.021 | 84.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.025 | 211.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.029 | 211.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.035 | 108.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 0.041 | 230.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 0.045 | 156.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.046 | 105.6 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 0.055 | 54.3 |
ZnO (mp-2133) | <0 0 1> | <0 1 1> | 0.063 | 177.5 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 0.070 | 210.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 0.080 | 183.2 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 0.097 | 217.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.104 | 166.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.107 | 169.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.109 | 145.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.116 | 196.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 1> | 0.129 | 66.6 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.130 | 217.2 |
GaTe (mp-542812) | <0 1 0> | <0 1 0> | 0.131 | 190.0 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 0.133 | 66.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 0.134 | 115.4 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.135 | 157.2 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.141 | 217.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.147 | 169.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 0.147 | 44.4 |
C (mp-66) | <1 1 0> | <0 1 0> | 0.148 | 54.3 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 0> | 0.152 | 88.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.154 | 84.5 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 0> | 0.155 | 257.9 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.164 | 217.2 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.164 | 166.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.167 | 216.1 |
Ge (mp-32) | <1 0 0> | <0 1 1> | 0.169 | 66.6 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.175 | 42.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 0.178 | 162.9 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 0.178 | 137.5 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 0.179 | 135.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 0.187 | 244.3 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 0.192 | 81.4 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 0.200 | 257.9 |
CaCO3 (mp-3953) | <1 0 1> | <0 1 0> | 0.205 | 271.5 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 0.213 | 54.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 0.222 | 244.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
494 | 27 | 14 | 0 | 0 | 0 |
27 | 1102 | 170 | 0 | 0 | 0 |
14 | 170 | 1134 | 0 | 0 | 0 |
0 | 0 | 0 | 500 | 0 | 0 |
0 | 0 | 0 | 0 | 117 | 0 |
0 | 0 | 0 | 0 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.0 | -0.0 | -0.0 | 0 | 0 | -0.0 |
-0.0 | 0.9 | -0.1 | 0 | 0 | 0.0 |
-0.0 | -0.1 | 0.9 | 0 | 0 | 0.0 |
0 | 0 | 0 | 2.0 | 0 | 0 |
0 | 0 | 0 | 0 | 8.5 | 0 |
-0.0 | 0.0 | 0.0 | 0 | 0 | 18.2 |
Shear Modulus GV302 GPa |
Bulk Modulus KV350 GPa |
Shear Modulus GR147 GPa |
Bulk Modulus KR290 GPa |
Shear Modulus GVRH224 GPa |
Bulk Modulus KVRH320 GPa |
Elastic Anisotropy5.52 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2GeO4 (mp-5909) | 0.2873 | 0.000 | 3 |
Li2WO4 (mp-18902) | 0.3077 | 0.016 | 3 |
Be2GeO4 (mp-768285) | 0.2739 | 0.000 | 3 |
BC2N (mp-1078541) | 0.2198 | 0.638 | 3 |
Be(PN2)2 (mp-1019545) | 0.2797 | 0.000 | 3 |
LiCoSiO4 (mp-764945) | 0.3331 | 0.042 | 4 |
LiAlVO4 (mp-770509) | 0.3078 | 0.061 | 4 |
LiZnAsO4 (mp-18048) | 0.3069 | 0.000 | 4 |
LiGaSiO4 (mp-18147) | 0.3326 | 0.000 | 4 |
LiAlGeO4 (mp-16947) | 0.3465 | 0.015 | 4 |
Sm3S4 (mp-673636) | 0.2867 | 0.417 | 2 |
Cr3N4 (mp-1014347) | 0.2886 | 0.159 | 2 |
Si3N4 (mp-11607) | 0.2922 | 0.099 | 2 |
C3N4 (mp-2852) | 0.3058 | 0.489 | 2 |
Ge3N4 (mp-571281) | 0.2647 | 0.063 | 2 |
Li4Ga3Si3IO12 (mp-557112) | 0.5341 | 0.000 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.4783 | 0.000 | 5 |
Li4Al3Ge3BrO12 (mp-554733) | 0.5029 | 0.000 | 5 |
Li4Al3Ge3ClO12 (mp-556886) | 0.5445 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.5493 | 0.000 | 5 |
C (mp-568410) | 0.6130 | 0.507 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-8.7903 eV |
Corrected Energy-35.1610 eV
-35.1610 eV = -35.1610 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)