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-4.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density4.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaClF + BaF2 |
Band Gap6.045 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 MauguinP6 [174] |
HallP 6 |
Point Group6 |
Crystal Systemhexagonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 228.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 316.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 137.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 319.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 319.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 101.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 110.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 202.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 182.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 137.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 228.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 316.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 274.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 319.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 158.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 319.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 228.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 319.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 319.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 256.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 228.3 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 256.7 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 228.3 |
Al (mp-134) | <1 1 0> | <1 1 1> | 256.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 110.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 319.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 316.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 228.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 228.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 182.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 91.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 182.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 319.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 228.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 319.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 137.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 319.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 274.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 182.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 137.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 228.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 228.3 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 137.0 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 137.0 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 237.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 228.3 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 228.3 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 182.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 182.7 |
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 |
---|---|---|---|
Ca7(H6Cl)2 (mp-984055) | 0.2203 | 0.000 | 3 |
Sr7(H6Cl)2 (mp-23827) | 0.2112 | 0.000 | 3 |
Sr7(H6Br)2 (mp-23828) | 0.2750 | 0.000 | 3 |
U2Mn12P7 (mp-17988) | 0.2902 | 0.000 | 3 |
Li2Ni12P7 (mp-541010) | 0.2613 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.6471 | 0.000 | 4 |
LiYb2InGe2 (mp-977355) | 0.6883 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.6933 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.6753 | 0.000 | 4 |
Ba6Eu(ClF6)2 (mp-556702) | 0.3082 | 0.024 | 4 |
Fe2P (mp-778) | 0.6770 | 0.001 | 2 |
CaH2 (mp-23713) | 0.6877 | 0.000 | 2 |
SrH2 (mp-23714) | 0.6882 | 0.000 | 2 |
Co2P (mp-22204) | 0.6847 | 0.000 | 2 |
Mg6Si5 (mp-1073921) | 0.6665 | 0.131 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Cl F |
Final Energy/Atom-5.5712 eV |
Corrected Energy-116.9952 eV
-116.9952 eV = -116.9952 eV (uncorrected energy)
|
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)