Final Magnetic Moment5.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.857 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.102 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <1 0 0> | <0 1 1> | 280.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 303.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 235.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 164.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 227.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 187.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 235.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 151.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 227.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 280.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 156.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 274.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 219.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 218.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 219.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 227.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 156.7 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 109.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 109.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 93.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 274.2 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 218.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 286.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 156.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 227.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 156.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 219.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 274.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 274.2 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 274.2 |
BN (mp-984) | <1 0 0> | <1 0 1> | 95.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 303.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 164.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 286.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 227.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 274.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 280.6 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 280.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 227.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 303.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 313.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 227.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 280.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 93.5 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 218.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 329.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 303.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 313.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 151.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 329.0 |
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 |
---|---|---|---|
Na2Te2O7 (mp-20254) | 0.3284 | 0.000 | 3 |
Sr2Sb2O7 (mp-4103) | 0.2416 | 0.000 | 3 |
Ca2Sb2O7 (mp-16280) | 0.2315 | 0.000 | 3 |
Cd2Sb2O7 (mp-16281) | 0.2752 | 0.009 | 3 |
Ag2Te2O7 (mp-13211) | 0.3109 | 0.002 | 3 |
Na2CrCoF7 (mp-565368) | 0.2654 | 0.015 | 4 |
Na2GaNiF7 (mp-565426) | 0.0819 | 0.055 | 4 |
Na2FeNiF7 (mp-566483) | 0.1902 | 0.174 | 4 |
Na2FeNiF7 (mp-558817) | 0.0566 | 0.176 | 4 |
Na2FeNiF7 (mp-621502) | 0.0657 | 0.176 | 4 |
KCaNb2O6F (mp-682067) | 0.6451 | 0.009 | 5 |
NaGd3Ti2(SbO7)2 (mp-40451) | 0.7133 | 0.000 | 5 |
NaDy3Ti2(SbO7)2 (mp-40478) | 0.6839 | 0.000 | 5 |
Sr3LiTa4(O6F)2 (mp-756170) | 0.6775 | 0.038 | 5 |
YTi2CdO6F (mp-686765) | 0.6767 | 0.142 | 5 |
NaYTiNbO6F (mp-42599) | 0.6229 | 0.053 | 6 |
NaPrTiNbO6F (mp-42897) | 0.6887 | 0.035 | 6 |
NaGdTiNbO6F (mp-42981) | 0.6500 | 0.046 | 6 |
NaCeTiNbO6F (mp-43055) | 0.6975 | 0.039 | 6 |
NaNdTiNbO6F (mp-43134) | 0.6802 | 0.038 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv Cr_pv Ni_pv F |
Final Energy/Atom-5.0231 eV |
Corrected Energy-118.8630 eV
-118.8630 eV = -110.5090 eV (uncorrected energy) - 8.3540 eV (MP Advanced 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)