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-0.164 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density12.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGa3Os + Os |
Band Gap0.668 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 MauguinFddd [70] |
HallF 2 2 1d |
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%)
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> | 119.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 159.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 79.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 253.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 253.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 250.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 279.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 146.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 119.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 168.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 290.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 199.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 168.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 79.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 146.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 336.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 146.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 210.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 168.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 220.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 210.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 290.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 159.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 220.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 199.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 119.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 199.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 168.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 279.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 146.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 252.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 119.8 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 290.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 199.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 293.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 279.5 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 280.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 279.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 252.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 252.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 252.4 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 232.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 174.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 279.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 199.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 250.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 319.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 319.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 319.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 336.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.3525 | 0.286 | 3 |
LiFeAs (mp-1008927) | 0.7426 | 0.296 | 3 |
NbGe2 (mp-363) | 0.1141 | 0.000 | 2 |
Ga2Ru (mp-1072429) | 0.0556 | 0.000 | 2 |
Al2W (mp-12524) | 0.0821 | 0.093 | 2 |
HfSn2 (mp-1079810) | 0.0657 | 0.000 | 2 |
VGe2 (mp-1084800) | 0.0769 | 0.019 | 2 |
Sc (mp-601273) | 0.3286 | 0.128 | 1 |
Pr (mp-568938) | 0.5135 | 0.096 | 1 |
Pa (mp-62) | 0.4417 | 0.027 | 1 |
Pr (mp-1056311) | 0.4211 | 0.096 | 1 |
Sn (mp-55) | 0.3828 | 0.047 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Os_pv |
Final Energy/Atom-5.9256 eV |
Corrected Energy-35.5537 eV
Uncorrected energy = -35.5537 eV
Corrected energy = -35.5537 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)