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-1.371 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. |
Density13.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
GaP (mp-2490) | <1 1 0> | <0 0 1> | -2.912 | 85.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | -2.117 | 85.8 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | -1.723 | 85.8 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | -1.174 | 143.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | -1.150 | 143.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | -1.000 | 143.0 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | -0.884 | 85.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | -0.744 | 167.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | -0.681 | 286.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | -0.657 | 28.6 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | -0.647 | 200.9 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | -0.521 | 133.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | -0.490 | 28.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | -0.480 | 33.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | -0.478 | 67.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | -0.325 | 100.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | -0.212 | 85.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | -0.204 | 37.7 |
Mg (mp-153) | <1 0 1> | <1 1 1> | -0.192 | 37.7 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | -0.139 | 133.9 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | -0.112 | 257.4 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | -0.100 | 85.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | -0.066 | 228.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | -0.053 | 114.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | -0.041 | 228.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | -0.034 | 286.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | -0.033 | 228.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | -0.027 | 100.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | -0.019 | 167.4 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | -0.019 | 301.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | -0.003 | 257.4 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.000 | 167.4 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 0.006 | 301.3 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.014 | 121.8 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.015 | 52.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 0> | 0.026 | 196.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 0.027 | 196.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.029 | 33.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.030 | 114.4 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 0.041 | 301.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.043 | 114.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.044 | 228.8 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.048 | 33.5 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.052 | 257.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.053 | 196.9 |
Al (mp-134) | <1 1 1> | <1 1 0> | 0.053 | 196.9 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.054 | 330.7 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.062 | 33.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.064 | 143.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.071 | 143.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
399 | 107 | 107 | 0 | 0 | 0 |
107 | 58 | 405 | 0 | 0 | 0 |
107 | 405 | 58 | 0 | 0 | 0 |
0 | 0 | 0 | 125 | 0 | 0 |
0 | 0 | 0 | 0 | 138 | 0 |
0 | 0 | 0 | 0 | 0 | 138 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.9 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.2 | 2.7 | 0 | 0 | 0 |
-0.7 | 2.7 | -0.2 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 7.2 | 0 |
0 | 0 | 0 | 0 | 0 | 7.2 |
Shear Modulus GV73 GPa |
Bulk Modulus KV195 GPa |
Shear Modulus GR209 GPa |
Bulk Modulus KR195 GPa |
Shear Modulus GVRH141 GPa |
Bulk Modulus KVRH195 GPa |
Elastic Anisotropy-3.24 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2MoF6 (mp-556065) | 0.2506 | 0.074 | 3 |
TiNbO4 (mp-756350) | 0.2499 | 0.042 | 3 |
TaTiO4 (mp-760439) | 0.2553 | 0.008 | 3 |
Sr2CaI6 (mp-756131) | 0.2360 | 0.028 | 3 |
CoReO4 (mp-554512) | 0.1871 | 0.193 | 3 |
Ta2CrNO5 (mp-782717) | 0.3938 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.3754 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.4147 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.3998 | 0.077 | 4 |
Ta2CrNO5 (mp-849504) | 0.3927 | 0.065 | 4 |
SnI2 (mp-978846) | 0.0929 | 0.006 | 2 |
Zr2N (mp-1014265) | 0.0198 | 0.000 | 2 |
Ti2N (mp-8282) | 0.0559 | 0.000 | 2 |
ScS2 (mp-862373) | 0.1068 | 0.288 | 2 |
PuCl2 (mp-867358) | 0.1404 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv N |
Final Energy/Atom-10.6604 eV |
Corrected Energy-63.9623 eV
-63.9623 eV = -63.9623 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)