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 OrderingUnknown |
Formation Energy / Atom-0.269 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density7.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2Se + Bi2Se3 |
Band Gap0.191 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 320.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 305.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 320.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 320.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 320.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 106.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 229.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 152.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 259.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 198.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 366.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 229.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 213.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 250.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 290.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 45.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 229.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 229.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 122.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 198.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 198.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 198.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 106.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 198.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 106.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 61.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 250.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 229.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 183.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 229.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 305.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 198.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 320.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 229.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 198.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 61.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 290.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 259.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 320.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 250.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 198.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 305.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 305.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 152.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 320.8 |
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 |
---|---|---|---|
Li2VO2F (mp-763051) | 0.1828 | 0.003 | 4 |
Li2TiCrO4 (mp-773295) | 0.1593 | 0.085 | 4 |
LiNi4O4F (mp-765814) | 0.1934 | 0.066 | 4 |
Li2FeCuO4 (mp-773460) | 0.1405 | 0.045 | 4 |
Li2NiSnO4 (mp-775035) | 0.1837 | 0.013 | 4 |
MnO (mp-714882) | 0.0904 | 0.000 | 2 |
MnS (mp-2065) | 0.0956 | 0.060 | 2 |
CuO (mp-704419) | 0.0962 | 0.193 | 2 |
NiO (mp-715434) | 0.0962 | 0.000 | 2 |
CoO (mp-19079) | 0.0962 | 0.020 | 2 |
LiTiS2 (mp-755414) | 0.0468 | 0.042 | 3 |
NaLaSe2 (mp-999472) | 0.0423 | 0.000 | 3 |
NaPrTe2 (mp-11151) | 0.0468 | 0.000 | 3 |
AgSbTe2 (mp-12360) | 0.0408 | 0.017 | 3 |
Zn3Ni7O10 (mp-768016) | 0.0398 | 0.069 | 3 |
Bi (mp-567597) | 0.1686 | 0.045 | 1 |
S (mp-10869) | 0.1684 | 0.622 | 1 |
Hg (mp-982872) | 0.1419 | 0.020 | 1 |
P (mp-604573) | 0.1616 | 0.141 | 1 |
Te (mp-10654) | 0.1325 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Se Ag Bi |
Final Energy/Atom-3.6924 eV |
Corrected Energy-44.3082 eV
-44.3082 eV = -44.3082 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)