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-1.863 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.592 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*
|
SubclassificationLCEBR†
|
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) | <0 0 1> | <1 1 1> | 135.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 299.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 199.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 126.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 224.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 330.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 99.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 328.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 330.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 328.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 165.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 224.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 328.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 264.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 224.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 299.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 126.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 187.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 330.3 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 224.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 165.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 281.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 224.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 328.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 216.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 187.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 220.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 299.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 224.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 328.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 224.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 224.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 224.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 -1> | 264.6 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 199.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 275.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 165.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 140.6 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 224.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 216.9 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 126.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 88.3 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 298.9 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 299.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 281.2 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 328.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 165.1 |
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 |
---|---|---|---|
MnClO3 (mp-560357) | 0.2664 | 0.448 | 3 |
SiH3F (mp-28289) | 0.4413 | 0.024 | 3 |
GeH3Cl (mp-28369) | 0.4177 | 0.000 | 3 |
CClF3 (mp-28473) | 0.3915 | 0.012 | 3 |
Zn(BrN)2 (mp-1080475) | 0.4525 | 2.012 | 3 |
PHSF2 (mp-642795) | 0.4734 | 0.000 | 4 |
BPH9C2 (mp-758984) | 0.4596 | 0.071 | 4 |
H10C3IN (mp-567221) | 0.3481 | 0.091 | 4 |
SClO2F (mp-554012) | 0.4195 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.3854 | 0.311 | 4 |
InI4 (mp-675332) | 0.5576 | 0.167 | 2 |
SnBr4 (mp-23216) | 0.5901 | 0.000 | 2 |
SiI3 (mp-29109) | 0.5684 | 0.000 | 2 |
TiBr4 (mp-27634) | 0.5937 | 0.001 | 2 |
SiI3 (mp-1078195) | 0.5560 | 0.000 | 2 |
RbCS(OF)3 (mp-6858) | 0.5108 | 0.111 | 5 |
BaC2S2(OF)6 (mp-638469) | 0.5938 | 0.172 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.5446 | 0.143 | 5 |
HgH10C3I3N (mp-569533) | 0.5968 | 0.064 | 5 |
H12C4NClO4 (mp-24767) | 0.5794 | 0.554 | 5 |
BH11C4BrNF4 (mp-554318) | 0.7237 | 0.111 | 6 |
H3CSN(ClO)2 (mp-558736) | 0.6521 | 0.454 | 6 |
CdSi3PH27C9Br2 (mp-604998) | 0.7324 | 0.018 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Cl O |
Final Energy/Atom-7.1502 eV |
Corrected Energy-153.7047 eV
Uncorrected energy = -143.0047 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Corrected energy = -153.7047 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)