Final Magnetic Moment0.006 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-2.697 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. |
Density7.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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> | 346.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 260.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 318.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 318.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 231.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 202.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 231.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 231.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 144.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 289.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 346.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 144.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 202.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 346.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 231.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 318.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 86.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 28.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 115.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 202.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 121.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 86.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 86.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 318.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 202.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 260.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 202.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 144.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 115.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 202.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 115.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 28.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 260.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 202.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 231.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 231.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 202.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 202.4 |
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 |
---|---|---|---|
Cs3Sb2Cl9 (mp-27629) | 0.3488 | 0.000 | 3 |
Cs3Bi2Br9 (mp-680674) | 0.2645 | 0.001 | 3 |
Cs3Sb2Br9 (mp-579560) | 0.3282 | 0.000 | 3 |
Cs3Sb2I9 (mp-541014) | 0.3406 | 0.005 | 3 |
Rb3Sb2Br9 (mp-28222) | 0.3409 | 0.011 | 3 |
Ba8Nb6CoO24 (mp-640790) | 0.5434 | 0.003 | 4 |
Sr4Re2NiO12 (mp-32309) | 0.4023 | 0.011 | 4 |
Ba6Lu2(WO6)3 (mp-19673) | 0.4666 | 0.000 | 4 |
Ba8Re2(WO8)3 (mp-654327) | 0.6490 | 0.048 | 4 |
SrTa2H2O7 (mp-990430) | 0.6502 | 0.086 | 4 |
Ba8CaY2U4O24 (mp-667498) | 0.5715 | 0.000 | 5 |
K6Ba2CaU6O24 (mp-691065) | 0.5137 | 0.023 | 5 |
Ba3LaIn(WO6)2 (mp-705477) | 0.4420 | 0.066 | 5 |
Ba2La2Zn(WO6)2 (mp-41236) | 0.5471 | 0.108 | 5 |
Ba2La2Mn(WO6)2 (mp-566048) | 0.5634 | 0.074 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.4054 | 0.061 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Re_pv O |
Final Energy/Atom-7.6153 eV |
Corrected Energy-112.9346 eV
-112.9346 eV = -106.6140 eV (uncorrected energy) - 6.3206 eV (MP Anion Correction)
|
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)