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-2.441 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density2.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + AlF3 + ZnF2 |
Band Gap5.230 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 0 1> | 142.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 167.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 142.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 237.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 232.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 272.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 251.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 331.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 331.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 103.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 142.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 232.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 331.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 181.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 154.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 83.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 237.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 90.7 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 228.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 167.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 276.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 207.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 154.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 47.4 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 83.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 331.7 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 232.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 284.4 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 207.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 142.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 331.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 237.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 331.7 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 237.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 276.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 142.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 251.1 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 237.0 |
BN (mp-984) | <0 0 1> | <1 0 1> | 272.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 90.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 207.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 331.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 167.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 331.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 142.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 47.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 237.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 142.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 276.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 237.0 |
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 |
---|---|---|---|
V3O5F3 (mp-765773) | 0.6033 | 0.168 | 3 |
Mo(WO4)2 (mvc-654) | 0.6047 | 0.139 | 3 |
Sn(WO4)2 (mvc-660) | 0.5951 | 0.097 | 3 |
Fe(WO4)2 (mvc-657) | 0.5816 | 0.274 | 3 |
Co(WO4)2 (mp-25472) | 0.5997 | 0.188 | 3 |
MnH4(OF2)2 (mp-772667) | 0.6381 | 0.015 | 4 |
MgH2(SeO3)2 (mp-697236) | 0.7040 | 0.002 | 4 |
FeH4(CO3)2 (mp-743926) | 0.6979 | 0.028 | 4 |
Fe3H4(OF4)2 (mp-743794) | 0.3773 | 0.006 | 4 |
Fe2H4O2F5 (mp-762039) | 0.2245 | 0.005 | 4 |
W3O8 (mvc-788) | 0.6026 | 0.137 | 2 |
MnFeH4O2F5 (mp-541122) | 0.2048 | 0.000 | 5 |
MnVH4O2F5 (mp-541496) | 0.2377 | 0.011 | 5 |
MgAlH4O2F5 (mp-24142) | 0.2031 | 0.009 | 5 |
MnGaH4O2F5 (mp-542928) | 0.1616 | 0.000 | 5 |
ZnFeH4O2F5 (mp-763244) | 0.2584 | 0.171 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Zn H O F |
Final Energy/Atom-5.0222 eV |
Corrected Energy-133.3864 eV
-133.3864 eV = -130.5772 eV (uncorrected energy) - 2.8092 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)