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-0.713 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density7.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgCl + HgO |
Band Gap2.057 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 269.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 128.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 214.8 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 226.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 203.0 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 274.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 267.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 272.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 256.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 257.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 300.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 300.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 300.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 257.7 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 225.1 |
Te2W (mp-22693) | <1 1 1> | <1 -1 1> | 225.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 267.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 257.7 |
BN (mp-984) | <1 1 1> | <1 -1 1> | 300.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 257.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 -1 1> | 225.1 |
SiC (mp-7631) | <0 0 1> | <1 -1 0> | 206.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 -1 1> | 300.2 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 267.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 128.9 |
TiO2 (mp-2657) | <0 0 1> | <1 -1 1> | 150.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 256.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 200.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 133.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 267.3 |
Mg (mp-153) | <0 0 1> | <0 1 -1> | 270.7 |
Mg (mp-153) | <1 1 0> | <1 1 -1> | 113.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 -1> | 226.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 128.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 267.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 302.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 272.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 272.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 300.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 171.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 272.8 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 203.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 85.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 200.5 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 203.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 226.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 -1> | 203.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 128.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 133.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 226.6 |
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 |
---|---|---|---|
Rb2Be2O3 (mp-755999) | 0.5815 | 0.012 | 3 |
K2Be2O3 (mp-754587) | 0.5337 | 0.036 | 3 |
Sb4Cl2O5 (mp-23419) | 0.5884 | 0.000 | 3 |
Sb4Br2O5 (mp-27700) | 0.6061 | 0.000 | 3 |
Tl2CuF3 (mp-675275) | 0.4842 | 0.111 | 3 |
Hg3C2(N2Cl)2 (mp-569515) | 0.6536 | 0.235 | 4 |
SnHg2(SBr)2 (mp-554096) | 0.6565 | 0.046 | 4 |
RhC2ClO2 (mp-559788) | 0.7331 | 0.174 | 4 |
Br2O (mp-28460) | 0.6840 | 0.044 | 2 |
HgCSNCl (mp-559882) | 0.7268 | 0.170 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg Cl O |
Final Energy/Atom-2.2395 eV |
Corrected Energy-41.0366 eV
Uncorrected energy = -35.8326 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Corrected energy = -41.0366 eV
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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)