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-1.091 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW(S4Cl3)2 + W2NCl9 + WCl6 + N2 |
Band Gap1.016 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*
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SubclassificationLCEBR†
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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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 0> | 188.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 189.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 198.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 120.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 180.3 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 150.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 300.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 120.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 160.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 120.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 240.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 180.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 300.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 180.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 180.3 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 150.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 300.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 240.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 240.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 240.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 180.3 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 189.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 300.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 240.4 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 300.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 180.3 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 297.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 300.4 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 297.1 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 150.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 300.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 300.4 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 180.3 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 189.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 120.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 240.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 160.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 160.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 240.4 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 189.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 180.3 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 240.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 120.2 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 180.3 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 180.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 300.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 300.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 300.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 300.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 198.1 |
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 |
---|---|---|---|
NbBr3O (mp-606393) | 0.6011 | 0.000 | 3 |
VNCl4 (mp-27868) | 0.3583 | 0.210 | 3 |
NbI3O (mp-546285) | 0.6119 | 0.000 | 3 |
W2NCl8 (mp-570568) | 0.3385 | 0.000 | 3 |
NbCl3O (mp-556422) | 0.6155 | 0.000 | 3 |
NaHCN2 (mp-634434) | 0.4574 | 0.035 | 4 |
SbH(OF3)2 (mp-772040) | 0.6878 | 0.041 | 4 |
Ta2Te4Br10O (mp-560333) | 0.7048 | 0.001 | 4 |
VSb2NCl14 (mp-651728) | 0.6552 | 0.084 | 4 |
Re2Te4Cl22O (mp-653823) | 0.6384 | 0.045 | 4 |
H2RuC3(ClO2)2 (mp-758659) | 0.7285 | 0.052 | 5 |
Rb2FeH2C5(N3O)2 (mp-735584) | 0.6787 | 0.442 | 6 |
K3HRhC5N5O (mp-697108) | 0.6069 | 0.101 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: W_pv S N Cl |
Final Energy/Atom-4.9223 eV |
Corrected Energy-160.1668 eV
-160.1668 eV = -157.5129 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
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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)