Final Magnetic Moment0.001 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-1.031 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKSbS2 + KCuS |
Band Gap1.271 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 207.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 290.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 207.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 331.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 248.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 331.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 115.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 290.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 290.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 331.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 165.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 290.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 248.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 248.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 165.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 165.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 137.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 124.4 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 137.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 82.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 290.3 |
BN (mp-984) | <1 1 0> | <0 1 0> | 290.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 290.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 331.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 331.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 290.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 230.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 248.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 290.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 115.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 290.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 290.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 331.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 165.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 115.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 165.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 207.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 248.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 331.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 230.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 331.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 290.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 230.8 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 290.3 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 331.8 |
C (mp-66) | <1 0 0> | <0 1 0> | 124.4 |
C (mp-66) | <1 1 0> | <0 1 0> | 290.3 |
C (mp-66) | <1 1 1> | <0 1 0> | 331.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 230.8 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 331.8 |
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 |
---|---|---|---|
Na4Co2O5 (mp-778619) | 0.6322 | 0.236 | 3 |
CaSnS3 (mp-866941) | 0.6189 | 0.083 | 3 |
LiAgF2 (mp-752525) | 0.6167 | 0.093 | 3 |
TiBi2O5 (mp-755121) | 0.6612 | 0.093 | 3 |
LiBeH3 (mp-1079676) | 0.6555 | 0.009 | 3 |
Na3V(SO)2 (mp-565779) | 0.5374 | 0.064 | 4 |
Nb2Zn2SnO8 (mvc-8) | 0.5228 | 0.052 | 4 |
Ta2Zn2SnO8 (mvc-2362) | 0.4794 | 0.058 | 4 |
Li2TiS2O (mp-769287) | 0.6079 | 0.032 | 4 |
Na2Li2FeO4 (mp-25538) | 0.5773 | 0.193 | 4 |
Li4MnV(WO6)2 (mp-761440) | 0.6761 | 0.049 | 5 |
Sr2AlCoCu2O7 (mvc-812) | 0.7065 | 0.072 | 5 |
Sr2AlCu2NiO7 (mvc-864) | 0.6764 | 0.141 | 5 |
Sr2AlGaCu2O7 (mvc-10745) | 0.6856 | 0.094 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cu_pv Sb S |
Final Energy/Atom-4.0124 eV |
Corrected Energy-118.3824 eV
Uncorrected energy = -112.3464 eV
Composition-based energy adjustment (-0.503 eV/atom x 12.0 atoms) = -6.0360 eV
Corrected energy = -118.3824 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)