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-2.251 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density5.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlAgO2 |
Band Gap0.859 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 150.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 146.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 150.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 150.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 240.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 300.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 192.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 115.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 124.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 150.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 341.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 90.1 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 186.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 330.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 115.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 154.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 154.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 192.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 244.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 48.8 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 244.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 293.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 90.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 210.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 308.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 150.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 270.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 115.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 269.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 218.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 269.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 269.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 150.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 218.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 150.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 270.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 186.7 |
BN (mp-984) | <1 0 1> | <0 1 1> | 341.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 231.1 |
BN (mp-984) | <1 1 1> | <0 1 0> | 308.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 218.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 192.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 180.3 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 269.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 300.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 115.5 |
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 |
---|---|---|---|
NaAlO2 (mp-9212) | 0.3216 | 0.000 | 3 |
LiAgF2 (mp-752882) | 0.3346 | 0.051 | 3 |
NaGaO2 (mp-557154) | 0.4224 | 0.011 | 3 |
NaCrN2 (mp-1029407) | 0.3703 | 0.000 | 3 |
LiBO2 (mp-14232) | 0.4172 | 0.008 | 3 |
ZnSi(AgO2)2 (mp-9359) | 0.3970 | 0.037 | 4 |
Na2MgSiO4 (mp-6406) | 0.4470 | 0.000 | 4 |
Na2CoGeO4 (mp-559327) | 0.4604 | 0.000 | 4 |
Na2ZnGeO4 (mp-6402) | 0.4548 | 0.000 | 4 |
ZnAg2GeO4 (mp-15144) | 0.3438 | 0.017 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Ag O |
Final Energy/Atom-6.0181 eV |
Corrected Energy-101.9079 eV
-101.9079 eV = -96.2896 eV (uncorrected energy) - 5.6183 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)