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-0.636 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. |
Density6.25 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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> | <0 0 1> | 347.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 169.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 252.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 284.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 140.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 128.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 126.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 128.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 221.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 284.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 169.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 157.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 282.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 169.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 234.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 347.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 252.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 157.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 157.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 234.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 252.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 282.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 252.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 221.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 221.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 157.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 284.1 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 282.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 282.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 282.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 284.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 157.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 284.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 282.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 347.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 252.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 252.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 112.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 234.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 247.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 256.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 221.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 252.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 225.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 221.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 347.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 327.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 221.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 157.8 |
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 |
---|---|---|---|
Si2Ni5P3 (mp-649521) | 0.6469 | 0.051 | 3 |
K4(TiTe3)3 (mp-30280) | 0.6995 | 0.000 | 3 |
Ni2GeP (mp-618929) | 0.6873 | 0.022 | 3 |
K2SrCl4 (mp-674465) | 0.6731 | 0.027 | 3 |
Rb2LiSn4 (mp-680436) | 0.7034 | 0.000 | 3 |
ZrSb2 (mp-979) | 0.2098 | 0.000 | 2 |
MgSi2 (mp-1073613) | 0.6689 | 0.260 | 2 |
MgSi (mp-1073809) | 0.6441 | 0.193 | 2 |
HfSb2 (mp-2180) | 0.3437 | 0.000 | 2 |
ZrBi2 (mp-29642) | 0.4456 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv As |
Final Energy/Atom-6.3739 eV |
Corrected Energy-152.9734 eV
-152.9734 eV = -152.9734 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)