Final Magnetic Moment4.852 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-2.005 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.442 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 MauguinI4/m [87] |
Hall-I 4 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 201.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 94.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 255.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 256.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 282.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 161.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 40.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 171.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 282.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 171.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 283.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 40.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 161.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 322.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 201.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 80.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 201.5 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 201.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 283.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 256.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 201.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 201.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 40.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 322.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 201.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 282.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 171.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 201.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 256.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 256.7 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 1> | 127.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 322.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 282.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 201.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 201.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 94.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 189.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 201.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 94.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 256.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 94.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 161.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 201.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 201.5 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 1> | 127.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 120.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 161.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 322.3 |
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 |
---|---|---|---|
Mn7P6(HO6)4 (mp-744764) | 0.7096 | 0.000 | 4 |
Li2Cr2H4O9 (mp-743649) | 0.6615 | 0.009 | 4 |
Co7P6(HO6)4 (mp-505026) | 0.7186 | 0.005 | 4 |
LiCo2P4H3O16 (mp-762653) | 0.6603 | 0.141 | 5 |
Li2V2P2(H4O5)3 (mp-850983) | 0.7018 | 0.065 | 5 |
Na2NiH12(SO7)2 (mp-542864) | 0.7317 | 0.016 | 5 |
V2NiP2(H4O7)2 (mp-25608) | 0.0979 | 0.007 | 5 |
Li2V3P4H4O19 (mp-850740) | 0.7306 | 0.059 | 5 |
NaMgH4SO6F (mp-766031) | 0.7409 | 0.007 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: V_pv Co P H O |
Final Energy/Atom-6.3097 eV |
Corrected Energy-185.0188 eV
Uncorrected energy = -170.3628 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Composition-based energy adjustment (-1.638 eV/atom x 1.0 atoms) = -1.6380 eV
Corrected energy = -185.0188 eV
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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)