Final Magnetic Moment4.992 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.133 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.947 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. |
Density2.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + MoCl5 + N2 |
Band Gap1.342 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 210.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 137.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 280.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 194.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 210.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 280.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 280.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 137.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 280.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 70.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 210.5 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 194.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 210.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 291.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 70.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 280.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 119.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 210.5 |
BN (mp-984) | <1 0 0> | <1 0 1> | 154.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 291.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 70.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 280.6 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 210.5 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 194.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 291.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 210.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 280.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 280.6 |
C (mp-66) | <1 0 0> | <1 0 1> | 154.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 291.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 280.6 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 280.6 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 210.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 210.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 291.4 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 210.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 210.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 280.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 280.6 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 280.6 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 194.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 210.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 70.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 280.6 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 154.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 291.4 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 210.5 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 194.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 154.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 182.5 |
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 |
---|---|---|---|
Pt4(O3F8)3 (mp-675449) | 0.7082 | 0.175 | 3 |
Mn2O2F9 (mp-504690) | 0.6318 | 0.000 | 3 |
TeHO3 (mp-625657) | 0.6939 | 0.027 | 3 |
YTi3F15 (mvc-6206) | 0.7223 | 0.176 | 3 |
Al2Pb3F12 (mp-14941) | 0.6594 | 0.000 | 3 |
BaMnFeF7 (mp-622083) | 0.6567 | 0.009 | 4 |
BaNaCr2F9 (mp-556890) | 0.6224 | 0.000 | 4 |
BaMnFeF7 (mp-554912) | 0.6524 | 0.009 | 4 |
Ba3Na2Cr4F20 (mp-566917) | 0.6593 | 0.000 | 4 |
BaNaCr2F9 (mp-622325) | 0.6210 | 0.000 | 4 |
V2F7 (mp-765242) | 0.6551 | 0.089 | 2 |
Rb2CrH2Cl5O (mp-744208) | 0.5121 | 0.000 | 5 |
Rb2FeH2Cl5O (mp-735545) | 0.3811 | 0.159 | 5 |
K2InH2Cl5O (mp-766966) | 0.3898 | 0.000 | 5 |
H2RhN2Cl5O (mp-706921) | 0.5423 | 0.929 | 5 |
K2FeH2Cl5O (mp-25745) | 0.6722 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv H N Cl O |
Final Energy/Atom-3.7891 eV |
Corrected Energy-183.6545 eV
-183.6545 eV = -166.7213 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 2.8092 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)