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 OrderingUnknown |
Formation Energy / Atom-1.546 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. |
Density5.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.603 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 192.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 265.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 192.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 88.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 141.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 88.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 212.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 192.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 192.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 141.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 192.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 212.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 324.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 192.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 206.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 265.8 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 272.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 147.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 236.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 236.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 70.7 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 118.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 147.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 70.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 192.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 286.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 295.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 147.6 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 181.7 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 272.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 256.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 354.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 64.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 88.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 212.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 192.7 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 286.6 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 192.7 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 282.8 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 1> | 141.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 147.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 29.5 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 128.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 265.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 147.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 64.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 88.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 212.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 192.7 |
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 |
---|---|---|---|
Cr2AgBiO8 (mp-565669) | 0.4311 | 0.008 | 4 |
EuK(MoO4)2 (mp-566325) | 0.7250 | 0.000 | 4 |
CsPr(MoO4)2 (mp-649915) | 0.7497 | 0.000 | 4 |
InI2 (mp-29312) | 0.5133 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.5549 | 0.000 | 2 |
InBr2 (mp-568108) | 0.4408 | 0.000 | 2 |
TlCl2 (mp-27205) | 0.3334 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.4536 | 0.000 | 2 |
PbWO4 (mp-25176) | 0.1498 | 0.050 | 3 |
AgIO4 (mp-30037) | 0.1648 | 0.050 | 3 |
MoPbO4 (mp-25054) | 0.1577 | 0.000 | 3 |
SrWO4 (mp-19163) | 0.1661 | 0.000 | 3 |
SrMoO4 (mp-18834) | 0.1726 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points112 |
U Values-- |
PseudopotentialsVASP PAW: O Tc_pv Ag |
Final Energy/Atom-6.5669 eV |
Corrected Energy-84.4207 eV
-84.4207 eV = -78.8024 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)