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-1.117 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density6.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHfS2 + Ag2S |
Band Gap1.115 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 MauguinCmce [64] |
Hall-C 2bc 2 |
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.
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 232.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 232.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 170.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 232.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 232.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 155.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 310.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 232.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 155.3 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 115.6 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 232.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 310.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 232.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 85.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 232.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 256.9 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 256.9 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 231.2 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 231.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 256.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 85.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 147.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 256.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 310.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 232.9 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 170.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 310.6 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 256.9 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 256.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 77.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 232.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 232.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 232.9 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 115.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 155.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 115.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 256.9 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 155.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 310.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 310.6 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 256.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 155.3 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 256.9 |
SiC (mp-11714) | <1 0 1> | <0 1 1> | 231.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 155.3 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 170.9 |
Au (mp-81) | <1 1 0> | <1 0 0> | 147.9 |
C (mp-48) | <0 0 1> | <1 0 0> | 147.9 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 115.6 |
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 |
---|---|---|---|
Ca2SnS4 (mp-866883) | 0.4512 | 0.090 | 3 |
Eu2Ag2O5 (mp-1099927) | 0.5448 | 0.173 | 3 |
LiCoS2 (mp-752928) | 0.5445 | 0.080 | 3 |
Li2Fe2S3 (mp-755457) | 0.5412 | 0.411 | 3 |
Sm2Ag2O5 (mp-1076848) | 0.5205 | 0.179 | 3 |
Li5VO4F (mp-764217) | 0.6326 | 0.048 | 4 |
Li6CoNi5O12 (mp-868421) | 0.6354 | 0.046 | 4 |
Li4FeO3F (mp-777324) | 0.6272 | 0.118 | 4 |
Li6Fe(O2F)2 (mp-777322) | 0.6353 | 0.093 | 4 |
Li3Co(NiO3)2 (mp-765694) | 0.6466 | 0.056 | 4 |
Sr4N3 (mp-685023) | 0.5960 | 0.191 | 2 |
Cr3N4 (mp-1014365) | 0.6463 | 0.191 | 2 |
Mn3O4 (mp-25696) | 0.6362 | 0.053 | 2 |
Mn3O4 (mp-715570) | 0.6141 | 0.053 | 2 |
Tl4S3 (mp-2753) | 0.6736 | 0.009 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Ag S |
Final Energy/Atom-5.4568 eV |
Corrected Energy-138.9248 eV
-138.9248 eV = -130.9633 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
|
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)