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-3.037 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. |
Density4.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.996 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 |
sign indicates spin ↑ ↓
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> | <1 0 1> | 281.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 323.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 92.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 230.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 244.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 323.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 230.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 46.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 230.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 101.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 92.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 178.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 92.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 46.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 226.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 184.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 230.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 46.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 226.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 46.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 226.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 230.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 230.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 46.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 59.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 226.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 163.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 202.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 184.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 138.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 119.2 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 59.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 119.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 178.7 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 226.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 323.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 230.8 |
BN (mp-984) | <1 0 1> | <1 0 1> | 281.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 238.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 230.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 297.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 297.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 244.8 |
Al (mp-134) | <1 0 0> | <0 1 1> | 226.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 46.2 |
Al (mp-134) | <1 1 1> | <0 1 1> | 226.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 297.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 178.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 184.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 226.1 |
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 |
---|---|---|---|
Cs2CrO4 (mp-647813) | 0.2287 | 0.000 | 3 |
Rb2BeF4 (mp-3009) | 0.1880 | 0.000 | 3 |
Cs2MgH4 (mp-644236) | 0.2226 | 0.002 | 3 |
K2SO4 (mp-4529) | 0.2610 | 0.000 | 3 |
Rb2SO4 (mp-3372) | 0.2220 | 0.000 | 3 |
KBaPO4 (mp-6812) | 0.1902 | 0.000 | 4 |
KSrPO4 (mp-17975) | 0.3509 | 0.000 | 4 |
KEuPO4 (mp-18045) | 0.3512 | 0.000 | 4 |
K2NClO3 (mp-559513) | 0.3448 | 0.852 | 4 |
RbBaMnO4 (mp-19681) | 0.3181 | 0.000 | 4 |
NdH4S2NO8 (mp-774927) | 0.7454 | 0.000 | 5 |
CaGdTh(PO4)3 (mp-695308) | 0.5791 | 0.016 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: O P Rb_sv Ba_sv |
Final Energy/Atom-6.6488 eV |
Corrected Energy-197.4022 eV
-197.4022 eV = -186.1656 eV (uncorrected energy) - 11.2366 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)