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-2.570 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. |
Density4.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.046 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 MauguinP2/c [13] |
Hall-P 2yc |
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) | <0 0 1> | <0 0 1> | 151.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 211.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 151.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 243.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 302.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 162.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 84.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 332.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 211.7 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 81.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 272.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 90.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 84.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 272.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 30.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 81.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 90.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 362.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 290.3 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 290.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 211.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 90.7 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 162.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 84.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 272.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 252.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 302.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 90.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 332.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 290.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 90.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 332.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 252.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.9 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 183.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 90.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 332.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 162.5 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 243.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 302.4 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 290.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 162.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 162.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 211.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 332.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 332.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 332.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 151.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 272.2 |
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 |
---|---|---|---|
WOF4 (mp-764238) | 0.6060 | 0.043 | 3 |
WOF4 (mp-763888) | 0.5420 | 0.041 | 3 |
VOF3 (mp-764243) | 0.6202 | 0.054 | 3 |
MoOF4 (mp-504575) | 0.6108 | 0.000 | 3 |
OsO3F2 (mp-28845) | 0.5797 | 0.000 | 3 |
KRe4O8F13 (mp-774754) | 0.4311 | 0.004 | 4 |
K2OsNCl5 (mp-640057) | 0.6709 | 0.043 | 4 |
CsRe3(O3F5)2 (mp-541867) | 0.5496 | 0.000 | 4 |
BaVOF4 (mp-566751) | 0.5208 | 0.000 | 4 |
K2ReCl5O (mp-556347) | 0.6964 | 0.019 | 4 |
VF5 (mp-765241) | 0.6630 | 0.005 | 2 |
VF5 (mp-765218) | 0.7353 | 0.013 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Re_pv O F |
Final Energy/Atom-6.3506 eV |
Corrected Energy-183.4362 eV
-183.4362 eV = -177.8179 eV (uncorrected energy) - 5.6183 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)