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-2.231 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density5.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2HfS4 + BaHfS3 |
Band Gap0.775 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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) | <0 0 1> | <0 0 1> | 275.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 125.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 275.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 250.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 125.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 125.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 225.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 300.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 275.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 125.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 175.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 225.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 275.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 200.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 200.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 350.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 175.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 125.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 125.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 350.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 200.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 225.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 25.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 125.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 175.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 75.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 225.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 350.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 200.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 125.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 175.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 325.5 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 225.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 50.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 200.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 275.4 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 125.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 200.3 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 250.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 225.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 225.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 175.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 325.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 225.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 225.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 350.6 |
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 |
---|---|---|---|
Ba3Zr2S7 (mp-9179) | 0.1984 | 0.012 | 3 |
Ba6Hf5S16 (mp-554688) | 0.0906 | 0.029 | 3 |
Ba4Zr3S10 (mp-14883) | 0.1676 | 0.029 | 3 |
Ca3Mn2O7 (mp-19124) | 0.1888 | 0.059 | 3 |
K3Mn2Cl7 (mp-28076) | 0.2109 | 0.012 | 3 |
SrEu2Al2O7 (mp-983228) | 0.4489 | 0.047 | 4 |
Ba3SrTa2O9 (mp-7980) | 0.6066 | 0.015 | 4 |
SrGd2Al2O7 (mp-545404) | 0.6674 | 0.029 | 4 |
K2RbMn2F7 (mp-558227) | 0.2433 | 0.000 | 4 |
K2RbMn2F7 (mp-613298) | 0.2439 | 0.000 | 4 |
Ba10Mg3ZrTa6O30 (mp-686330) | 0.7023 | 0.112 | 5 |
Ba3CaZrWO9 (mp-736122) | 0.6608 | 0.175 | 5 |
Ba6Tb3Nb(SnO9)2 (mp-686370) | 0.6150 | 0.083 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Hf_pv S |
Final Energy/Atom-6.5298 eV |
Corrected Energy-152.2800 eV
-152.2800 eV = -143.6550 eV (uncorrected energy) - 8.6250 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)