Final Magnetic Moment0.003 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-0.411 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.125 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. |
Density2.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKS3 + PdS2 + KC2N3 + C |
Band Gap1.642 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 288.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 115.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 338.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 230.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 145.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 242.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 242.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 290.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 115.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 242.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 166.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 290.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 166.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 242.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 288.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 338.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 290.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 173.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 288.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 288.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 173.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 226.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 166.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 242.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 338.9 |
BN (mp-984) | <1 0 1> | <0 1 1> | 301.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 173.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 151.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 242.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 242.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 173.1 |
BN (mp-984) | <1 1 1> | <0 1 1> | 301.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 242.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 151.2 |
MoS2 (mp-1434) | <1 1 1> | <0 1 0> | 242.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 290.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 288.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 230.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 288.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 226.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 145.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 230.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 338.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 290.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 338.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 173.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 148.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 288.5 |
C (mp-66) | <1 0 0> | <1 0 1> | 166.5 |
C (mp-66) | <1 1 0> | <0 1 1> | 301.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Pt(NCl)2 (mp-1078605) | 0.7159 | 0.930 | 3 |
C2Se(SN)2 (mp-6615) | 0.6403 | 0.300 | 4 |
PtC2(ClO)2 (mp-618423) | 0.7435 | 0.098 | 4 |
Ba2Zn(HO)6 (mp-696066) | 0.7338 | 0.744 | 4 |
AuCl2 (mp-541656) | 0.7116 | 0.000 | 2 |
KAuC2(SN)2 (mp-641962) | 0.6241 | 0.127 | 5 |
RbAuC2(SN)2 (mp-641965) | 0.7251 | 0.110 | 5 |
CuHgC4(SN)4 (mp-640925) | 0.7286 | 0.223 | 5 |
KHgC3(SN)3 (mp-630760) | 0.7167 | 0.143 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Pd C S N |
Final Energy/Atom-6.4114 eV |
Corrected Energy-197.6499 eV
-197.6499 eV = -192.3423 eV (uncorrected energy) - 5.3077 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)