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-3.223 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. |
Density7.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.241 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 278.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 234.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 167.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 92.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 140.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 165.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 331.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 114.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 266.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 234.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 315.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 165.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 167.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 185.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 297.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 148.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 111.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 199.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 328.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 190.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 152.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 167.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 114.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 92.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 130.1 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 1> | 266.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 232.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 187.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.1 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 266.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 185.8 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 278.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 331.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 148.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 302.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 304.2 |
Al (mp-134) | <1 1 0> | <1 1 1> | 302.8 |
Al (mp-134) | <1 1 1> | <1 0 1> | 304.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 92.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 365.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 328.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 130.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 278.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 223.0 |
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 |
---|---|---|---|
DyClO (mp-755323) | 0.1836 | 0.040 | 3 |
TmClO (mp-772222) | 0.1217 | 0.070 | 3 |
PuClO (mp-27981) | 0.1780 | 0.000 | 3 |
ThNCl (mp-28065) | 0.1822 | 0.000 | 3 |
HoClO (mp-29731) | 0.1468 | 0.000 | 3 |
K2LiAlP2 (mp-6450) | 0.5744 | 0.000 | 4 |
K2LiGaAs2 (mp-9703) | 0.5579 | 0.000 | 4 |
K2NaInP2 (mp-21511) | 0.6374 | 0.000 | 4 |
K2NaInAs2 (mp-21510) | 0.6686 | 0.000 | 4 |
K2LiInAs2 (mp-505431) | 0.6102 | 0.000 | 4 |
SrAl2 (mp-1071777) | 0.6006 | 0.013 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ac Br O |
Final Energy/Atom-6.5579 eV |
Corrected Energy-40.7519 eV
-40.7519 eV = -39.3473 eV (uncorrected energy) - 1.4046 eV (MP Anion 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)