Final Magnetic Moment0.016 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-2.203 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaZrS3 + Ba3Zr2S7 |
Band Gap0.600 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> | 331.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 127.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 280.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 280.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 229.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 127.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 203.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 203.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 280.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 127.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 178.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 254.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 280.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 127.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 331.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 127.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 127.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 356.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 203.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 76.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 280.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 127.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 356.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 203.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 178.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 331.4 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 229.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 51.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 203.9 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 254.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 203.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 178.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 331.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 229.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 229.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 356.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 152.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 331.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 331.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 280.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 76.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 254.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 331.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 76.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 203.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 127.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 356.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 203.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 254.9 |
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) | 0.1886 | 0.012 | 3 |
Ba5Hf4S13 (mp-557032) | 0.1676 | 0.024 | 3 |
Ba6Hf5S16 (mp-554688) | 0.1629 | 0.027 | 3 |
Ca3Mn2O7 (mp-19124) | 0.2050 | 0.059 | 3 |
K3Mn2Cl7 (mp-28076) | 0.1979 | 0.001 | 3 |
SrEu2Al2O7 (mp-983228) | 0.3972 | 0.047 | 4 |
Ba3SrTa2O9 (mp-7980) | 0.5936 | 0.015 | 4 |
SrGd2Al2O7 (mp-545404) | 0.6021 | 1.061 | 4 |
K2RbMn2F7 (mp-558227) | 0.2699 | 0.000 | 4 |
K2RbMn2F7 (mp-613298) | 0.2724 | 0.000 | 4 |
Ba10Mg3ZrTa6O30 (mp-686330) | 0.7083 | 0.112 | 5 |
Ba3CaZrWO9 (mp-736122) | 0.6568 | 0.175 | 5 |
Ba6Tb3Nb(SnO9)2 (mp-686370) | 0.6267 | 0.083 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Zr_sv S |
Final Energy/Atom-6.2059 eV |
Corrected Energy-110.5307 eV
Uncorrected energy = -105.5007 eV
Composition-based energy adjustment (-0.503 eV/atom x 10.0 atoms) = -5.0300 eV
Corrected energy = -110.5307 eV
|
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)