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-0.194 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density4.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg3O4 + Br2O3 + O2 |
Band Gap0.902 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 241.6 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 199.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 287.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 241.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 287.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 349.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 287.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 295.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 214.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 203.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 134.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 134.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 134.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 67.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 146.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 295.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 295.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 287.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 349.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 134.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 134.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 218.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 96.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 322.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 218.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 214.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 322.2 |
BN (mp-984) | <0 0 1> | <1 0 1> | 218.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 73.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 134.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 287.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 299.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 218.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 53.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 214.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 299.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 67.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 134.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 96.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 214.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 214.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 134.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 134.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 241.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 203.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 268.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 187.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 187.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 295.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 134.2 |
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 |
---|---|---|---|
NaClO4 (mp-38103) | 0.3038 | 0.004 | 3 |
Dy2(SeO4)3 (mp-769213) | 0.3582 | 0.079 | 3 |
Y2(SeO4)3 (mp-769207) | 0.3579 | 0.079 | 3 |
AgClO4 (mp-22993) | 0.2852 | 0.000 | 3 |
CaSeO4 (mp-1095230) | 0.3568 | 0.019 | 3 |
CaU(PO4)2 (mp-9360) | 0.4189 | 0.000 | 4 |
NdTl(MoO4)2 (mp-604498) | 0.4345 | 0.000 | 4 |
RbPr(MoO4)2 (mp-565901) | 0.4178 | 0.000 | 4 |
PrTl(MoO4)2 (mp-19579) | 0.4220 | 0.006 | 4 |
RbLa(MoO4)2 (mp-19687) | 0.4212 | 0.000 | 4 |
TlCl2 (mp-27205) | 0.6375 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.6277 | 0.000 | 2 |
InI2 (mp-29312) | 0.5509 | 0.000 | 2 |
InBr2 (mp-568108) | 0.5553 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.4965 | 0.000 | 2 |
KCaNd(PO4)2 (mp-676934) | 0.5032 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.4428 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.4432 | 0.000 | 5 |
K2BiMoPO8 (mp-566924) | 0.4250 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.4264 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Br O |
Final Energy/Atom-3.7693 eV |
Corrected Energy-50.8494 eV
-50.8494 eV = -45.2311 eV (uncorrected energy) - 5.6183 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)