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 OrderingAFM |
Formation Energy / Atom-1.993 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKFe(SO4)2 + H2O |
Band Gap1.539 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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> | <0 0 1> | 292.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 83.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 167.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 334.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 239.1 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 143.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 275.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 334.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 167.5 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 225.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 334.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 334.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 334.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 334.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 334.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 282.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 239.1 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 260.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 290.5 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 169.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 167.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 251.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 83.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 47.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 143.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 225.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 169.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 209.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 167.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 282.2 |
Al (mp-134) | <1 0 0> | <1 0 1> | 279.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 334.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 167.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 287.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 56.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 167.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 225.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 282.2 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 239.1 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 56.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 251.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 217.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 169.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.3 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 290.5 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 208.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 167.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 279.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 217.9 |
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 |
---|---|---|---|
KMn(SeO4)2 (mp-565648) | 0.7094 | 0.000 | 4 |
SrFeP(O2F)2 (mp-567011) | 0.6876 | 0.010 | 5 |
BaAl3P2(HO7)2 (mp-696776) | 0.7397 | 0.099 | 5 |
NaFe3P2(H4O7)2 (mp-744713) | 0.5564 | 0.014 | 5 |
KTiH2S2O9 (mp-24811) | 0.4682 | 0.055 | 5 |
KTiH2S2O9 (mp-562171) | 0.4884 | 0.055 | 5 |
KFeBP2HO9 (mp-635134) | 0.6078 | 0.013 | 6 |
RbInBP2HO9 (mp-766175) | 0.5845 | 0.000 | 6 |
KScBP2HO9 (mp-23808) | 0.5772 | 0.000 | 6 |
KVBP2HO9 (mp-25623) | 0.5787 | 0.000 | 6 |
BaCoBP2HO9 (mp-25676) | 0.6227 | 0.030 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: K_sv Fe_pv H S O |
Final Energy/Atom-5.8917 eV |
Corrected Energy-395.0245 eV
-395.0245 eV = -353.5023 eV (uncorrected energy) - 30.5901 eV (MP Anion Correction) - 10.9320 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)