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-2.646 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.191 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 0 -1> | 244.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 294.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 189.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 294.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 336.4 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 220.9 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 122.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 -1> | 163.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 183.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 264.8 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 1> | 263.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 183.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 294.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 244.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 183.3 |
CdS (mp-672) | <0 0 1> | <1 -1 -1> | 244.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 316.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 126.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 100.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 252.8 |
LiF (mp-1138) | <1 0 0> | <1 -1 1> | 263.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 183.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 210.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 316.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 168.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 189.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 336.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 252.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 210.3 |
Ag (mp-124) | <1 1 0> | <1 -1 -1> | 244.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 210.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 294.4 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 244.4 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 272.7 |
BN (mp-984) | <1 0 1> | <1 -1 0> | 220.9 |
BN (mp-984) | <1 1 1> | <1 -1 -1> | 244.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 294.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 294.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 294.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 294.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 294.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 336.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 126.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 250.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 252.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 -1 -1> | 244.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 -1 -1> | 244.9 |
GaAs (mp-2534) | <1 0 0> | <1 -1 1> | 263.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 183.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 294.4 |
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 |
---|---|---|---|
Na8Fe5O14 (mp-764072) | 0.5629 | 0.073 | 3 |
Na2TeO4 (mp-560613) | 0.5659 | 0.000 | 3 |
Na4WO5 (mp-19334) | 0.5487 | 0.000 | 3 |
Na4TeO5 (mp-15391) | 0.4976 | 0.000 | 3 |
Na3FeO4 (mp-764457) | 0.4441 | 0.143 | 3 |
Ca2TeWO6 (mvc-5060) | 0.6692 | 0.263 | 4 |
Na3Mo(OF)3 (mp-18753) | 0.6736 | 0.000 | 4 |
La4Mn(Cu3S5)2 (mp-560796) | 0.6269 | 0.003 | 4 |
Ca2AgWO6 (mvc-5942) | 0.5883 | 0.086 | 4 |
K4Na2TeO6 (mp-557698) | 0.6610 | 0.000 | 4 |
K3Na2LiTeO6 (mp-559875) | 0.6144 | 0.000 | 5 |
Li10Mn3Cr3(CoO8)2 (mp-780494) | 0.7339 | 0.074 | 5 |
CaPr2Ti2ZnO9 (mp-686602) | 0.7352 | 0.026 | 5 |
Li10Mn3Cr3(NiO8)2 (mp-774408) | 0.7250 | 0.096 | 5 |
LaZnFeCuO6 (mvc-9037) | 0.7216 | 0.292 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv U O |
Final Energy/Atom-6.3419 eV |
Corrected Energy-133.8600 eV
-133.8600 eV = -126.8371 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction)
|
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)