Final Magnetic Moment0.030 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-0.989 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. |
Density12.86 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 320.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 320.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 229.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 320.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 320.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 80.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 320.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 229.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 240.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 183.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 137.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 229.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 183.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 229.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 80.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 229.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 183.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 320.8 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 137.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 275.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 160.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 229.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 240.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 229.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 320.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 275.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 160.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 45.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 229.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 277.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 320.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 183.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 45.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 240.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 320.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 229.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 229.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 320.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 45.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 229.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 320.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 320.8 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 137.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 229.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 229.2 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 240.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 320.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 320.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 137.5 |
Au (mp-81) | <1 1 0> | <0 1 0> | 240.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm(Ni2P)2 (mp-21916) | 0.6128 | 0.000 | 3 |
Ce2Ge4Pt7 (mp-567664) | 0.3837 | 0.024 | 3 |
DyNiSn2 (mp-580525) | 0.5811 | 0.000 | 3 |
LuNiSn2 (mp-7736) | 0.5271 | 0.000 | 3 |
YNiSn2 (mp-21981) | 0.5903 | 0.000 | 3 |
Y3Co2 (mp-616512) | 0.5991 | 0.011 | 2 |
MgSi2 (mp-1073405) | 0.6957 | 0.208 | 2 |
Mg5Si9 (mp-1075640) | 0.7059 | 0.264 | 2 |
Mg5Si9 (mp-1075725) | 0.6789 | 0.236 | 2 |
Mg6Si5 (mp-1073934) | 0.7112 | 0.199 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Si Pt |
Final Energy/Atom-6.8396 eV |
Corrected Energy-355.6569 eV
Uncorrected energy = -355.6569 eV
Corrected energy = -355.6569 eV
|
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)