Final Magnetic Moment2.025 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-1.407 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. |
Density6.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.623 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†
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 307.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 281.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 206.8 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 126.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 312.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 61.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 86.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 124.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 245.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 307.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 189.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 172.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 307.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 281.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 281.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 156.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 61.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 282.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 189.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 281.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 245.8 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 316.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 172.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 316.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 63.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 307.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 183.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 218.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 307.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 63.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 184.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 259.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 136.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 312.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 343.6 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 206.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 307.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 312.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 189.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 281.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 206.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 249.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 156.2 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 343.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 281.1 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 275.6 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 275.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 281.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 172.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 281.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni(AuF4)2 (mp-616127) | 0.3773 | 0.042 | 3 |
Zn(AuF4)2 (mp-17512) | 0.4346 | 0.000 | 3 |
Ge(BrF5)2 (mp-27218) | 0.5987 | 0.000 | 3 |
Sb3Au3F22 (mp-554764) | 0.6188 | 0.000 | 3 |
Mg(AuF4)2 (mp-8708) | 0.4481 | 0.000 | 3 |
Ba2Cr2CuF14 (mvc-13241) | 0.7431 | 0.035 | 4 |
Ba2Ti2CuF14 (mvc-1612) | 0.7348 | 0.046 | 4 |
Ba2CuMo2F14 (mvc-2225) | 0.6287 | 0.000 | 4 |
Ba2CuSn2F14 (mvc-1739) | 0.6767 | 0.049 | 4 |
Ge5F12 (mp-27342) | 0.7335 | 0.000 | 2 |
Ag2F5 (mp-542298) | 0.7221 | 0.000 | 2 |
Te4O9 (mp-27127) | 0.7265 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pd Au F |
Final Energy/Atom-3.5060 eV |
Corrected Energy-84.5233 eV
Uncorrected energy = -77.1313 eV
Composition-based energy adjustment (-0.462 eV/atom x 16.0 atoms) = -7.3920 eV
Corrected energy = -84.5233 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)