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-0.614 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. |
Density4.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.016 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 305.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 285.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 305.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 305.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 122.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 244.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 113.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 100.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 183.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 285.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 251.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 237.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 150.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 61.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 251.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 95.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 107.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 285.1 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 285.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 61.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 183.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 316.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 107.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 100.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 183.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 158.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 237.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 244.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 183.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 237.4 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 251.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 301.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 201.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 201.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 201.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 95.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 305.7 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 251.4 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 251.4 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 122.3 |
MoS2 (mp-1434) | <1 1 1> | <0 1 1> | 237.4 |
Al (mp-134) | <1 1 0> | <0 1 1> | 158.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 244.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 305.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 316.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 285.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 100.5 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 79.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 215.0 |
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 |
---|---|---|---|
KRbS (mp-28760) | 0.3458 | 0.008 | 3 |
MoPRu (mp-22451) | 0.3968 | 0.000 | 3 |
FeCoP (mp-1095664) | 0.3945 | 0.056 | 3 |
VAsRh (mp-934092) | 0.3043 | 0.002 | 3 |
VAsRh (mp-20395) | 0.2733 | 0.002 | 3 |
Na2LiGaAs2 (mp-9722) | 0.5584 | 0.000 | 4 |
K2LiGaAs2 (mp-9703) | 0.6482 | 0.000 | 4 |
KNa4SnSb3 (mp-6758) | 0.5729 | 0.005 | 4 |
K3Na2SnBi3 (mp-568329) | 0.5919 | 0.000 | 4 |
K2NaInSb2 (mp-505767) | 0.6269 | 0.000 | 4 |
Sr2Sn (mp-978) | 0.1526 | 0.000 | 2 |
Ca2Si (mp-2517) | 0.1728 | 0.000 | 2 |
Yb2Ge (mp-1694) | 0.1582 | 0.000 | 2 |
Sr2Pb (mp-30828) | 0.1490 | 0.000 | 2 |
Ca2Ge (mp-304) | 0.1850 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Sn_d |
Final Energy/Atom-3.2236 eV |
Corrected Energy-38.6837 eV
-38.6837 eV = -38.6837 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)