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-0.948 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. |
Density4.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.081 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†
|
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.000 | 230.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 0.002 | 61.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.006 | 336.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.007 | 70.5 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.009 | 305.2 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.011 | 305.2 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.011 | 61.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 1> | 0.012 | 254.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.012 | 230.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.013 | 124.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.013 | 124.0 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 0.020 | 70.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.023 | 70.5 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.023 | 230.2 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 0.027 | 61.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.028 | 336.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.028 | 230.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.029 | 176.2 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.031 | 53.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.032 | 230.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.032 | 305.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.036 | 230.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.037 | 124.0 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.039 | 61.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.041 | 70.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 0> | 0.041 | 244.1 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.048 | 230.2 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.049 | 305.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.064 | 53.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.066 | 159.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.069 | 254.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.075 | 124.0 |
CsI (mp-614603) | <1 0 0> | <1 1 0> | 0.076 | 61.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.078 | 317.8 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 0.086 | 197.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.087 | 230.2 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 0.091 | 315.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 1> | 0.095 | 127.1 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.095 | 211.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.097 | 211.4 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.099 | 246.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.105 | 159.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.106 | 211.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.119 | 352.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.119 | 355.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.120 | 246.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.125 | 230.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.127 | 281.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 0.127 | 61.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.130 | 244.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
86 | 24 | 24 | -6 | 0 | 0 |
24 | 86 | 24 | 6 | 0 | 0 |
24 | 24 | 88 | 0 | 0 | 0 |
-6 | 6 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | -6 |
0 | 0 | 0 | 0 | -6 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.4 | -3.2 | -2.8 | 2.8 | 0 | 0 |
-3.2 | 13.4 | -2.8 | -2.8 | 0 | 0 |
-2.8 | -2.8 | 12.9 | 0 | 0 | 0 |
2.8 | -2.8 | 0 | 28.2 | 0 | 0 |
0 | 0 | 0 | 0 | 28.2 | 5.5 |
0 | 0 | 0 | 0 | 5.5 | 33.2 |
Shear Modulus GV33 GPa |
Bulk Modulus KV45 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR45 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH45 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.21 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.39 | 0.00 | 0.00 |
0.00 | 9.39 | 0.00 |
0.00 | 0.00 | 9.62 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.12 | 0.00 | 0.00 |
0.00 | 16.12 | 0.00 |
0.00 | 0.00 | 18.76 |
Polycrystalline dielectric constant
εpoly∞
9.46
|
Polycrystalline dielectric constant
εpoly
17.00
|
Refractive Index n3.08 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba(MgSb)2 (mp-9567) | 0.0892 | 0.000 | 3 |
Sr(ZnAs)2 (mp-7770) | 0.1139 | 0.000 | 3 |
Ba(MgP)2 (mp-8278) | 0.0763 | 0.000 | 3 |
Mg(BeP)2 (mp-1017628) | 0.0986 | 0.000 | 3 |
Sr(AlGe)2 (mp-1070483) | 0.1230 | 0.000 | 3 |
Li8Mn(O2F)2 (mp-780086) | 0.7316 | 0.072 | 4 |
Li6Mn(FeO3)2 (mp-764386) | 0.4609 | 0.038 | 4 |
LiCaGaN2 (mp-570948) | 0.6931 | 0.000 | 4 |
LiFeCuS2 (mp-755288) | 0.3947 | 0.120 | 4 |
Bi2O3 (mp-1017552) | 0.3537 | 0.070 | 2 |
Pu2O3 (mp-21423) | 0.4039 | 0.067 | 2 |
Ce2O3 (mp-2721) | 0.4068 | 0.039 | 2 |
Th2N3 (mp-1940) | 0.4053 | 0.118 | 2 |
Ce2O3 (mp-906096) | 0.4139 | 0.039 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Mg_pv As |
Final Energy/Atom-3.8336 eV |
Corrected Energy-19.1678 eV
-19.1678 eV = -19.1678 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)