Final Magnetic Moment0.002 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-1.806 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density1.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrSCl6O |
Band Gap3.265 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 299.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 299.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 249.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 199.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 149.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 349.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 249.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 349.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 349.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 349.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 194.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 194.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 349.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 349.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 299.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 349.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 349.8 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 194.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 299.8 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 194.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 349.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 349.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 199.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 349.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 349.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 299.8 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 349.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 349.8 |
TeO2 (mp-2125) | <1 1 0> | <1 0 -1> | 194.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 349.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 349.8 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 349.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 99.9 |
C (mp-66) | <1 0 0> | <0 1 0> | 299.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 349.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 194.1 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 199.9 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 188.3 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 349.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 181.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 349.8 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 349.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 194.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 172.9 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 299.8 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 349.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 349.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 349.8 |
Si (mp-149) | <1 0 0> | <0 1 0> | 199.9 |
Au (mp-81) | <1 0 0> | <0 1 0> | 349.8 |
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 |
---|---|---|---|
RhSe2Cl7 (mp-613545) | 0.4950 | 0.004 | 3 |
Fe4H14O13 (mp-626855) | 0.6187 | 0.339 | 3 |
Fe4H14O13 (mp-626851) | 0.6228 | 0.303 | 3 |
Ru(SCl3)4 (mp-624474) | 0.4975 | 0.044 | 3 |
RuS3Cl8 (mp-29568) | 0.5943 | 0.000 | 3 |
TiSCl6O (mp-561355) | 0.1911 | 0.022 | 4 |
TiSCl6O (mp-554370) | 0.2919 | 0.026 | 4 |
HfSCl6O (mp-557792) | 0.1400 | 0.000 | 4 |
HgTe(H2O3)2 (mp-605347) | 0.6251 | 0.040 | 4 |
TiSCl6O (mp-560517) | 0.2831 | 0.021 | 4 |
TeI4 (mp-567269) | 0.6657 | 0.002 | 2 |
Mn2F7 (mp-765941) | 0.6989 | 0.033 | 2 |
TeI4 (mp-651155) | 0.6091 | 0.002 | 2 |
TeI4 (mp-570884) | 0.6254 | 0.000 | 2 |
VH10S2(NO4)2 (mp-743676) | 0.6988 | 0.249 | 5 |
KMnH4Cl3O2 (mp-743617) | 0.6041 | 0.000 | 5 |
FeH12Pt(ClO)6 (mp-542912) | 0.7016 | 0.000 | 5 |
H2RhN2Cl5O (mp-706921) | 0.6851 | 0.929 | 5 |
FeH12Pt(ClO)6 (mp-605175) | 0.6479 | 0.000 | 5 |
MgH20C4Br2(N4O3)2 (mp-703426) | 0.6578 | 0.690 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv S Cl O |
Final Energy/Atom-4.4491 eV |
Corrected Energy-179.6648 eV
Uncorrected energy = -160.1688 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.614 eV/atom x 24.0 atoms) = -14.7360 eV
Corrected energy = -179.6648 eV
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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)