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-2.595 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density2.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaHF2 + H3OF + NaP2H5O8 + NaPF6 |
Band Gap6.190 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 MauguinPnna [52] |
Hall-P 2a 2bc |
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] |
---|---|---|---|
CdS (mp-672) | <0 0 1> | <0 1 1> | 245.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 256.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 98.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 215.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 196.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 245.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 327.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 171.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 107.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 197.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 245.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 295.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 327.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 256.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 163.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 65.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 327.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 327.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 262.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 342.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 131.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 244.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 293.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 327.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 342.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 163.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 244.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 85.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 107.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 236.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 195.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 215.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 262.2 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 163.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 256.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 342.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 245.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 98.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 327.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 195.5 |
Al (mp-134) | <1 0 0> | <1 0 1> | 98.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 327.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 195.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 327.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 342.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 327.8 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 245.3 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 97.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 295.7 |
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 |
---|---|---|---|
LiVF6 (mp-766926) | 0.6484 | 0.044 | 3 |
K3NO3 (mp-28111) | 0.7021 | 0.000 | 3 |
SnH4(NF)2 (mp-643902) | 0.6824 | 0.000 | 4 |
SbBr(OF3)2 (mp-572526) | 0.6433 | 0.000 | 4 |
As2Se3(NF6)2 (mp-541401) | 0.7164 | 0.105 | 4 |
AsS3(ClF2)3 (mp-23112) | 0.7131 | 0.044 | 4 |
AsS3(ClF2)3 (mp-562439) | 0.7053 | 0.044 | 4 |
TiMnH12(OF)6 (mp-867077) | 0.6843 | 0.008 | 5 |
LiAsH2OF6 (mp-697263) | 0.3758 | 0.001 | 5 |
CdAs2S2(OF3)4 (mp-558288) | 0.6598 | 0.038 | 5 |
As2Se2S(NF6)2 (mp-541335) | 0.6939 | 0.083 | 5 |
MnAs2S2(OF3)4 (mp-562665) | 0.7106 | 0.040 | 5 |
NbSe2SN2ClF6 (mp-560589) | 0.6925 | 0.061 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P H O F |
Final Energy/Atom-4.9561 eV |
Corrected Energy-220.8758 eV
-220.8758 eV = -218.0666 eV (uncorrected energy) - 2.8092 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)