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-0.428 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. |
Density4.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 233.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 219.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 233.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 252.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 98.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 202.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 278.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 246.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 170.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 329.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 158.9 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 109.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 112.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 128.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 246.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 198.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 116.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 210.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 198.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 320.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 295.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 319.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 278.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 221.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 252.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 210.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 303.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 321.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 186.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 202.3 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 163.4 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 186.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 123.0 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 186.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 158.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 319.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 234.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 164.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 246.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 149.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 172.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 168.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 149.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 256.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 164.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 202.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 106.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 277.5 |
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 |
---|---|---|---|
NbPSe (mp-7524) | 0.6051 | 0.061 | 3 |
CeCu4Sn (mp-655580) | 0.4963 | 0.291 | 3 |
Si2Ni5P3 (mp-649521) | 0.6161 | 0.051 | 3 |
Ni2GeP (mp-618929) | 0.6024 | 0.022 | 3 |
Mn2FeGe5 (mp-1094148) | 0.6087 | 0.000 | 3 |
CrAs2 (mp-15681) | 0.3271 | 0.006 | 2 |
VP2 (mp-9923) | 0.2080 | 0.000 | 2 |
As2W (mp-1077179) | 0.2362 | 0.003 | 2 |
P2W (mp-11329) | 0.1999 | 0.014 | 2 |
MoAs2 (mp-1337) | 0.1861 | 0.000 | 2 |
Rb (mp-640416) | 0.7287 | 0.057 | 1 |
Hg (mp-1077098) | 0.5836 | 0.020 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv P |
Final Energy/Atom-7.2541 eV |
Corrected Energy-43.5245 eV
-43.5245 eV = -43.5245 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)