Final Magnetic Moment0.024 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 / Atom0.012 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.247 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. |
Density5.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgI2 + I |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
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 | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 0 1> | 224.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 346.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 305.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 265.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 326.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 229.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 346.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 203.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 101.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 326.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 326.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 40.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 101.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 224.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 142.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 305.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 265.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 305.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 163.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 101.9 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 142.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 40.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 285.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 203.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 224.2 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 237.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 108.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 101.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 305.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 346.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 40.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 285.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 203.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 305.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 326.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 265.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 265.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 183.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 163.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 326.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 142.7 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 265.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 163.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 244.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 265.0 |
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 |
---|---|---|---|
TiO (mp-755300) | 0.2129 | 0.113 | 2 |
TcN (mp-1019319) | 0.2129 | 0.000 | 2 |
OsN (mp-1018849) | 0.2129 | 0.461 | 2 |
IrN (mp-1018734) | 0.2129 | 0.708 | 2 |
NaI (mp-1064979) | 0.1678 | 0.119 | 2 |
I (mp-601148) | 0.2595 | 0.132 | 1 |
Br (mp-1010048) | 0.3458 | 0.201 | 1 |
C (mp-1056957) | 0.6513 | 2.632 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg I |
Final Energy/Atom-1.2074 eV |
Corrected Energy-4.8296 eV
-4.8296 eV = -4.8296 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)