Final Magnetic Moment0.005 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-1.366 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. |
Density8.25 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 MauguinP321 [150] |
HallP 3 2" |
Point Group32 |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 134.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 164.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 276.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 313.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 223.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 77.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 313.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 232.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 207.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 313.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 310.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 268.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 313.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 44.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 134.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 268.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 268.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 155.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 310.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 276.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 207.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 313.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 164.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 207.0 |
BN (mp-984) | <1 1 1> | <1 1 0> | 310.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 207.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 268.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 313.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 69.0 |
Al (mp-134) | <1 1 1> | <1 1 0> | 310.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 223.8 |
BN (mp-984) | <1 0 0> | <1 1 0> | 77.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 313.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 69.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 69.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 207.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 276.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 134.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 223.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 223.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 179.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 1 0> | 232.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 207.0 |
C (mp-66) | <1 0 0> | <1 1 0> | 77.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 179.0 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 232.6 |
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 |
---|---|---|---|
Tl2TeO6 (mp-18191) | 0.1630 | 0.000 | 3 |
Er2TeO6 (mp-755376) | 0.1808 | 0.001 | 3 |
Tm2TeO6 (mp-772191) | 0.1715 | 0.000 | 3 |
Dy2TeO6 (mp-769039) | 0.1830 | 0.007 | 3 |
Ho2TeO6 (mp-754341) | 0.1840 | 0.004 | 3 |
NaMnCrF6 (mp-618750) | 0.2595 | 0.000 | 4 |
NaMnCrF6 (mp-554827) | 0.2625 | 0.000 | 4 |
LiMnGaF6 (mp-558902) | 0.2599 | 0.000 | 4 |
YMo(WO4)2 (mvc-742) | 0.2658 | 0.018 | 4 |
LiMnGaF6 (mp-704995) | 0.2579 | 0.000 | 4 |
ZnF2 (mp-7709) | 0.4344 | 0.006 | 2 |
MnF2 (mp-622966) | 0.4404 | 0.004 | 2 |
Rb2O (mp-755459) | 0.4427 | 0.018 | 2 |
MnF2 (mp-556585) | 0.4447 | 0.004 | 2 |
SnO2 (mp-12978) | 0.4325 | 0.018 | 2 |
SrLaMnRuO6 (mp-39239) | 0.7405 | 0.000 | 5 |
SrLaMnRuO6 (mp-690590) | 0.7472 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Bi O |
Final Energy/Atom-5.6359 eV |
Corrected Energy-170.4318 eV
-170.4318 eV = -152.1686 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 5.6220 eV (MP Advanced Correction)
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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)