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-2.791 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density2.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaCl2 |
Band Gap5.617 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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 | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <0 1 1> | 76.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 320.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 133.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 133.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 106.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 114.8 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 306.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 98.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 98.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 187.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 267.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 213.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 82.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 246.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 240.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 133.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 289.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 320.6 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 148.7 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 219.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 219.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 160.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 301.1 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 281.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 133.6 |
Al2O3 (mp-1143) | <1 1 0> | <0 1 0> | 109.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 98.4 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 246.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 106.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 191.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 320.6 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 153.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 293.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 293.9 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 76.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.3 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 165.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 293.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 98.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.2 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 123.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 191.3 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 165.2 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 153.0 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 123.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 206.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 240.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 293.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 160.3 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 114.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
19 | 20 | 9 | 0 | 0 | 0 |
20 | 39 | 19 | 0 | 0 | 0 |
9 | 19 | 42 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
116.1 | -62.9 | 4.4 | 0 | 0 | 0 |
-62.9 | 66.8 | -17.1 | 0 | 0 | 0 |
4.4 | -17.1 | 30.4 | 0 | 0 | 0 |
0 | 0 | 0 | 86.3 | 0 | 0 |
0 | 0 | 0 | 0 | 92.9 | 0 |
0 | 0 | 0 | 0 | 0 | 32.7 |
Shear Modulus GV14 GPa |
Bulk Modulus KV22 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR16 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy3.78 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrCaI4 (mp-850277) | 0.2016 | 0.036 | 3 |
HfZrO4 (mp-754134) | 0.2011 | 0.039 | 3 |
Cr(SbO3)2 (mp-769853) | 0.2077 | 0.063 | 3 |
Ni6OF11 (mp-776653) | 0.2279 | 0.038 | 3 |
Cu(SbO3)2 (mp-554658) | 0.1621 | 0.004 | 3 |
Ta2CrNO5 (mp-782717) | 0.3265 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2391 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2651 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.2622 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.3110 | 0.065 | 4 |
GeO2 (mp-1072104) | 0.0960 | 0.006 | 2 |
CrO2 (mp-715488) | 0.1074 | 0.001 | 2 |
MnO2 (mp-715432) | 0.0907 | 0.030 | 2 |
MgF2 (mp-1072956) | 0.0787 | 0.002 | 2 |
CrO2 (mp-870292) | 0.1205 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Cl |
Final Energy/Atom-4.2949 eV |
Corrected Energy-25.7696 eV
-25.7696 eV = -25.7696 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)