Final Magnetic Moment0.001 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-0.524 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. |
Density10.53 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 MauguinPbam [55] |
Hall-P 2 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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) | <0 0 1> | <0 0 1> | 245.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 220.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 195.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 65.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 139.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 161.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 220.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 143.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 268.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 245.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 239.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 242.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 107.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 335.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 245.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 195.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 208.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 161.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 122.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 139.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 322.7 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 161.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 208.7 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 191.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 65.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 139.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 65.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 69.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 171.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 122.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 143.6 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 268.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 242.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 171.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 69.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 171.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 220.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 325.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 242.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 253.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 268.9 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 268.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 318.6 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 69.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 24.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 171.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 260.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 196.1 |
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 |
---|---|---|---|
Mg14CoNi (mp-1099089) | 0.5934 | 0.112 | 3 |
LuAl2Pd5 (mp-1025564) | 0.6062 | 0.000 | 3 |
ZnCdPt2 (mp-30493) | 0.6086 | 0.000 | 3 |
YAl2Pd5 (mp-1078938) | 0.6076 | 0.000 | 3 |
Al3Pt5 (mp-1501) | 0.3772 | 0.000 | 2 |
Mn3Pd5 (mp-1078895) | 0.3454 | 0.000 | 2 |
VIr (mp-1079131) | 0.3064 | 0.019 | 2 |
Ga3Ni5 (mp-11398) | 0.3492 | 0.000 | 2 |
Al3Ni5 (mp-16514) | 0.3297 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Pd |
Final Energy/Atom-4.7908 eV |
Corrected Energy-76.6524 eV
-76.6524 eV = -76.6524 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)