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 / Atom0.277 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.277 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. |
Density5.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHg + N2 |
Band Gap2.304 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
CdS (mp-672) | <0 0 1> | <0 1 1> | 154.6 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 257.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 217.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 347.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 254.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 233.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 217.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 206.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 260.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 282.6 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 304.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 233.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 282.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 282.6 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 326.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 233.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 140.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 233.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 154.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 108.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 233.6 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 157.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 173.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 195.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 152.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 282.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 304.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 257.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 326.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 239.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 282.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 254.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 78.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 233.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 108.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 217.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 239.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 173.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 304.3 |
BN (mp-984) | <1 1 0> | <0 1 0> | 282.6 |
BN (mp-984) | <1 1 1> | <0 1 0> | 282.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 152.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 239.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 152.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 244.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 327.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 103.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 195.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 157.2 |
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 |
---|---|---|---|
SbN6Cl (mp-628690) | 0.5538 | 0.111 | 3 |
BaCN2 (mp-28898) | 0.6431 | 0.057 | 3 |
CsHC2 (mp-31476) | 0.6032 | 0.429 | 3 |
Na2CN2 (mp-541989) | 0.6336 | 0.000 | 3 |
Cs2CN2 (mp-1029699) | 0.5075 | 0.000 | 3 |
KCSN (mp-975336) | 0.4783 | 0.058 | 4 |
CsCSN (mp-614311) | 0.5660 | 0.000 | 4 |
SnC2(SN)2 (mp-620404) | 0.6165 | 0.197 | 4 |
TlAg(CN)2 (mp-621981) | 0.5391 | 0.253 | 4 |
TlAu(CN)2 (mp-569173) | 0.6164 | 0.156 | 4 |
CN (mp-27461) | 0.6228 | 0.499 | 2 |
HgN6 (mp-569461) | 0.4458 | 0.345 | 2 |
CO2 (mp-556034) | 0.6291 | 0.015 | 2 |
SbN9 (mp-510350) | 0.6364 | 0.245 | 2 |
CO2 (mp-644607) | 0.6256 | 0.011 | 2 |
K2Hg3C8(NO)8 (mp-561386) | 0.7033 | 0.098 | 5 |
K2PtC4(SN)4 (mp-616240) | 0.4543 | 0.379 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg N |
Final Energy/Atom-5.7631 eV |
Corrected Energy-92.2095 eV
-92.2095 eV = -92.2095 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)