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-1.935 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density5.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgF + Hg3As2F12 + AsF3 |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 233.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 233.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 287.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 279.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 186.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 139.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 186.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 287.4 |
BN (mp-984) | <0 0 1> | <1 0 1> | 213.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 233.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 139.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 106.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 233.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 287.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 233.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 139.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 46.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 186.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 233.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 213.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 213.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 93.2 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 287.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 191.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 233.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 233.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 287.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 279.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 233.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 233.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 186.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 233.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 186.4 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 279.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 46.6 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 191.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 233.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 186.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 213.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 287.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 233.0 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 326.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 233.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 106.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 186.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 326.3 |
Si (mp-149) | <1 0 0> | <0 0 1> | 233.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 233.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 186.4 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 135.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al(HO)3 (mp-560196) | 0.6526 | 0.030 | 3 |
FeHO2 (mp-774147) | 0.5493 | 0.077 | 3 |
SbIF10 (mp-30214) | 0.6532 | 0.007 | 3 |
NiHO2 (mp-999337) | 0.5857 | 0.088 | 3 |
Ti2H2O3 (mp-1097794) | 0.6223 | 0.305 | 3 |
Na2H6PtO6 (mp-632760) | 0.5894 | 0.000 | 4 |
Na2Hf(HO)6 (mp-643896) | 0.6081 | 0.018 | 4 |
TcSb(OF4)2 (mp-555059) | 0.6834 | 0.000 | 4 |
AsS(IF3)2 (mp-557628) | 0.6923 | 0.000 | 4 |
CdHClO (mp-644222) | 0.7359 | 0.000 | 4 |
Ti6O (mp-882) | 0.6816 | 0.012 | 2 |
TeF6 (mvc-15700) | 0.7388 | 0.001 | 2 |
CsO2 (mp-684583) | 0.6498 | 0.044 | 2 |
CaC2 (mp-684668) | 0.7194 | 0.067 | 2 |
Ti6O (mp-554098) | 0.6853 | 0.000 | 2 |
LiAl2H6BrO6 (mp-1097038) | 0.7476 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg As F |
Final Energy/Atom-3.4674 eV |
Corrected Energy-62.4126 eV
-62.4126 eV = -62.4126 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)