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-1.537 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density6.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiF2 + AuF3 |
Band Gap1.657 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 158.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 222.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 158.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 222.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 170.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 190.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 263.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 127.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 299.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 125.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 95.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 158.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 254.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 237.0 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 59.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 62.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 349.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 190.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 285.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 95.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 222.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 179.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 222.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 263.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 172.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 254.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 254.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 95.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 158.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 222.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 230.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 237.0 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 166.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 254.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 237.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 349.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 250.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 95.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 222.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 195.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 237.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 166.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 170.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 -1> | 166.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 285.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 254.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 287.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 299.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn(AuF4)2 (mp-17512) | 0.1000 | 0.000 | 3 |
Ge(BrF5)2 (mp-27218) | 0.6234 | 0.000 | 3 |
Sb3Au3F22 (mp-554764) | 0.6456 | 0.000 | 3 |
Pd(AuF4)2 (mp-8585) | 0.3773 | 0.000 | 3 |
Mg(AuF4)2 (mp-8708) | 0.1524 | 0.000 | 3 |
Ba2CuMo2F14 (mvc-2225) | 0.6779 | 0.000 | 4 |
Ba2CuSn2F14 (mvc-1739) | 0.7293 | 0.049 | 4 |
Ag2F5 (mp-542298) | 0.6943 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv Au F |
Final Energy/Atom-3.4944 eV |
Corrected Energy-81.2050 eV
-81.2050 eV = -76.8770 eV (uncorrected energy) - 4.3280 eV (MP Advanced 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)