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-0.793 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.225 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. |
Density3.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY2S3 + CuS + CuS2 |
Band Gap0.000 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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 1 1> | 224.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 172.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 172.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 289.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 229.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 244.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 172.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 193.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 229.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 287.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 172.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 135.1 |
BN (mp-984) | <1 1 1> | <1 0 1> | 135.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 122.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 244.5 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 224.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 287.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 287.1 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 289.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 287.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 155.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 287.1 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 122.3 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 122.3 |
InSb (mp-20012) | <1 0 0> | <0 1 1> | 224.8 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 193.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 135.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 122.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 57.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 96.6 |
C (mp-48) | <1 1 0> | <1 0 1> | 135.1 |
C (mp-48) | <1 1 1> | <1 0 1> | 135.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 289.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 172.3 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 224.8 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 193.3 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 229.7 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 287.1 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 224.8 |
ZnO (mp-2133) | <0 0 1> | <0 1 1> | 112.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 229.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 287.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 287.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 172.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 166.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 155.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 172.3 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 287.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 122.3 |
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 |
---|---|---|---|
AgIO3 (mp-27384) | 0.6939 | 0.000 | 3 |
LiCuS (mp-766480) | 0.6653 | 0.067 | 3 |
RbBiF3 (mp-677028) | 0.7024 | 0.133 | 3 |
Hg3TeCl4 (mp-29102) | 0.5974 | 0.000 | 3 |
TlAg3S2 (mp-4762) | 0.6603 | 0.003 | 3 |
BiTeIO3 (mp-559332) | 0.6810 | 0.007 | 4 |
SnHg2(SBr)2 (mp-554096) | 0.7174 | 0.046 | 4 |
K2Ag(AsSe2)3 (mp-541915) | 0.7244 | 0.000 | 4 |
Hg3Te2IBr (mp-571177) | 0.7006 | 0.011 | 4 |
AgAsPbS3 (mp-22665) | 0.7317 | 0.000 | 4 |
Al4C3 (mp-743752) | 0.7206 | 0.585 | 2 |
MoN2 (mvc-13455) | 0.7340 | 0.267 | 2 |
TaSe2 (mp-542621) | 0.7419 | 0.615 | 2 |
In2Se3 (mp-672673) | 0.7362 | 0.407 | 2 |
K3As7 (mp-680329) | 0.6754 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Cu_pv S |
Final Energy/Atom-4.7536 eV |
Corrected Energy-202.2168 eV
Uncorrected energy = -190.1448 eV
Composition-based energy adjustment (-0.503 eV/atom x 24.0 atoms) = -12.0720 eV
Corrected energy = -202.2168 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)