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-0.515 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.004 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 165.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 216.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 163.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 245.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 271.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 271.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 216.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 248.2 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 245.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 163.6 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 248.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 245.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 245.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 325.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 271.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 271.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 271.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 325.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 163.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 325.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 325.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 163.6 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 216.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 271.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 271.0 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 216.8 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 248.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 163.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 271.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 325.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 271.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 216.8 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 163.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 216.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 325.2 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 271.0 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 -1> | 248.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 325.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 162.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 216.8 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 54.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 271.0 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 162.6 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 245.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 162.6 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 163.6 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 216.8 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 165.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 325.2 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 163.6 |
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 |
---|---|---|---|
K2Ag4S3 (mp-7494) | 0.2103 | 0.000 | 3 |
Na2Cu4S3 (mp-17625) | 0.3384 | 0.018 | 3 |
Li2Cu4S3 (mp-756163) | 0.5404 | 0.036 | 3 |
Rb2Ag4S3 (mp-510240) | 0.3428 | 0.000 | 3 |
Na7(Cu6S5)2 (mp-28807) | 0.5809 | 0.001 | 3 |
Ce3NbS3O4 (mp-683997) | 0.7102 | 0.067 | 4 |
Gd3NbS3O4 (mp-510057) | 0.6985 | 0.062 | 4 |
Sm3NbS3O4 (mp-16135) | 0.7200 | 0.004 | 4 |
Re3Ge7 (mp-29141) | 0.6182 | 0.000 | 2 |
Mg2Si3 (mp-1073154) | 0.5872 | 0.188 | 2 |
Mg4Si3 (mp-1074356) | 0.5743 | 0.106 | 2 |
Mg4Si3 (mp-1074467) | 0.5714 | 0.104 | 2 |
Mg3Si4 (mp-1074924) | 0.5999 | 0.208 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ag Se |
Final Energy/Atom-3.1862 eV |
Corrected Energy-57.3510 eV
-57.3510 eV = -57.3510 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)