Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.398 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. |
Density6.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.259 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 |
sign indicates spin ↑ ↓
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> | 315.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 282.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 156.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 250.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 344.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 189.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 258.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 189.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 344.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 64.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 219.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 250.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 322.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 250.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 313.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 344.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 189.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 174.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 189.3 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 322.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 63.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 322.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 261.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 315.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 322.9 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 322.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 64.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 189.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 188.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 219.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 64.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 137.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 250.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 189.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 250.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 211.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 282.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 258.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 189.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 211.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 282.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 344.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 252.3 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 344.9 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 277.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 282.2 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 277.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 125.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 219.5 |
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 |
---|---|---|---|
YCu3(WO4)6 (mvc-15109) | 0.7270 | 0.165 | 4 |
IClOF (mp-558330) | 0.7230 | 0.000 | 4 |
RbCuPdF5 (mp-615754) | 0.7051 | 0.000 | 4 |
TiO2 (mvc-11423) | 0.7203 | 0.147 | 2 |
Ag3F8 (mp-562412) | 0.3703 | 0.008 | 2 |
AuF3 (mp-942) | 0.7213 | 0.000 | 2 |
AgF2 (mp-2284) | 0.6849 | 0.008 | 2 |
Au3F8 (mp-17407) | 0.5739 | 0.000 | 2 |
Ca2MoO5 (mvc-5110) | 0.5604 | 0.226 | 3 |
LiAuF4 (mp-12263) | 0.6057 | 0.004 | 3 |
LiAuF4 (mp-554442) | 0.6672 | 0.000 | 3 |
LiCu2F5 (mp-757119) | 0.5911 | 0.085 | 3 |
LiFeF4 (mp-777801) | 0.7009 | 0.053 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points36 |
U Values-- |
PseudopotentialsVASP PAW: F Ag Au |
Final Energy/Atom-3.2839 eV |
Corrected Energy-72.2468 eV
-72.2468 eV = -72.2468 eV (uncorrected energy)
|
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)