Final Magnetic Moment0.067 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-0.203 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density8.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2Hg7 + KHg6 |
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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 101.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 247.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 82.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 82.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 165.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 179.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 101.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 175.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 247.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 233.4 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 189.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 291.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 233.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 291.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 291.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 175.1 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 291.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 101.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 189.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 202.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 58.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 58.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 82.5 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 82.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 291.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 291.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 170.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 247.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 165.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 116.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 116.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 165.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 197.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 165.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 175.1 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 82.5 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 189.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 58.4 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 179.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 247.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 165.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 165.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 165.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 233.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 233.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 116.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 233.4 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 179.9 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 170.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 82.5 |
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 |
---|---|---|---|
Er2Si5Ru3 (mp-8808) | 0.7422 | 0.000 | 3 |
Y2Si5Rh3 (mp-9882) | 0.7262 | 0.000 | 3 |
Ho2Ge5Rh3 (mp-17534) | 0.7484 | 0.000 | 3 |
Cs5(KPb6)3 (mp-581775) | 0.7054 | 0.006 | 3 |
Tb2Si5Rh3 (mp-12879) | 0.7233 | 0.000 | 3 |
Cs5Hg19 (mp-542239) | 0.7120 | 0.000 | 2 |
Ce3Zn11 (mp-862292) | 0.7064 | 0.000 | 2 |
Mg4Si3 (mp-1074500) | 0.7484 | 0.165 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Hg |
Final Energy/Atom-0.6795 eV |
Corrected Energy-9.5136 eV
-9.5136 eV = -9.5136 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)