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-0.161 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. |
Density3.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.119 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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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 0> | <1 0 -1> | 250.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 160.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 231.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 160.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 231.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 231.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 231.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 240.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 250.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 231.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 231.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 231.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 133.2 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 250.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 240.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 240.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 240.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 250.6 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 240.1 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 231.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 308.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 308.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 231.4 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 250.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 231.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 231.4 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 133.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 308.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 231.4 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 167.1 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 160.1 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 250.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 231.4 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 133.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 308.5 |
SiC (mp-11714) | <1 0 0> | <1 0 -1> | 250.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 231.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 77.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 -1> | 250.6 |
Au (mp-81) | <1 1 0> | <1 0 0> | 240.1 |
Si (mp-149) | <1 1 1> | <1 0 0> | 160.1 |
Au (mp-81) | <1 1 1> | <1 0 0> | 240.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 231.4 |
C (mp-48) | <1 0 0> | <1 0 -1> | 250.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 77.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 -1> | 250.6 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 308.5 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 240.1 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 266.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 240.1 |
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 |
---|---|---|---|
KAg3Se2 (mp-9782) | 0.5235 | 0.000 | 3 |
V(FeSe2)2 (mp-675747) | 0.5329 | 0.318 | 3 |
Tl3AgTe2 (mp-650442) | 0.4993 | 0.000 | 3 |
HfNbP (mp-22637) | 0.4588 | 0.000 | 3 |
ZrNbP (mp-4500) | 0.4970 | 0.000 | 3 |
Sm3NbSe3O4 (mp-555559) | 0.7131 | 0.024 | 4 |
Gd3NbS3O4 (mp-510057) | 0.7198 | 0.062 | 4 |
KSr2Cd2Sb3 (mp-866639) | 0.5787 | 0.000 | 4 |
Sm3NbS3O4 (mp-16135) | 0.7329 | 0.004 | 4 |
K4Sn9 (mp-570900) | 0.4527 | 0.000 | 2 |
MgSi (mp-1073735) | 0.4759 | 0.203 | 2 |
MgSi (mp-1073812) | 0.4580 | 0.172 | 2 |
Mg4Si3 (mp-1074349) | 0.4619 | 0.204 | 2 |
Mg3Si4 (mp-1075240) | 0.4318 | 0.216 | 2 |
Rb (mp-640416) | 0.4747 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ge_d |
Final Energy/Atom-3.1263 eV |
Corrected Energy-100.0424 eV
-100.0424 eV = -100.0424 eV (uncorrected energy)
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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)