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-1.385 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density3.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgCl2 + NaCl |
Band Gap2.524 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 250.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 283.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 346.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 346.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 220.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 314.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 220.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 251.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 125.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 31.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 63.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 251.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 125.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 314.9 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 283.4 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 283.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 251.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 314.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 125.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 220.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 157.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 314.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 220.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 63.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 346.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 346.4 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 283.4 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 94.5 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 154.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 251.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 63.0 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 220.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 63.0 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 251.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 220.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 220.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 251.9 |
SiC (mp-11714) | <1 0 0> | <0 1 1> | 250.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 283.4 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 314.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 63.0 |
C (mp-48) | <1 1 0> | <0 1 1> | 167.0 |
C (mp-48) | <1 1 1> | <0 1 0> | 309.3 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 251.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 220.4 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 232.0 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 251.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 283.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 157.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 157.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs2Sb4S7 (mp-27146) | 0.6588 | 0.000 | 3 |
KCuCl3 (mp-27450) | 0.6062 | 0.000 | 3 |
TePdI2 (mp-573321) | 0.6173 | 0.016 | 3 |
NaCoN (mp-1029528) | 0.6000 | 0.395 | 3 |
Na3OsN2 (mp-1029595) | 0.6177 | 0.000 | 3 |
SnHg2(SBr)2 (mp-643460) | 0.6858 | 0.000 | 4 |
Al4C3 (mp-743752) | 0.7043 | 0.585 | 2 |
Te3Cl2 (mp-27628) | 0.7127 | 0.013 | 2 |
GeBr2 (mp-541610) | 0.7183 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Hg Cl |
Final Energy/Atom-2.4605 eV |
Corrected Energy-56.5781 eV
Uncorrected energy = -49.2101 eV
Composition-based energy adjustment (-0.614 eV/atom x 12.0 atoms) = -7.3680 eV
Corrected energy = -56.5781 eV
|
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)