Final Magnetic Moment0.001 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-2.336 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK4P2O7 + O2 |
Band Gap3.254 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 186.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 310.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 274.5 |
Al (mp-134) | <1 0 0> | <1 0 1> | 213.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 265.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 221.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 221.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 221.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 221.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 268.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 353.7 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 213.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 274.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 274.5 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 309.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 152.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 233.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 248.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 233.4 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 304.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 221.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 309.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 155.6 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 274.5 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 274.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 186.2 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 310.3 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 124.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 353.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 221.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 221.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 77.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 62.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 106.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 221.1 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 309.5 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 268.4 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 274.5 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 274.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 155.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 213.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 353.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 311.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 310.3 |
C (mp-66) | <1 1 0> | <0 1 0> | 221.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 304.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 155.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 213.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 213.9 |
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 |
---|---|---|---|
Cs2Hg3I8 (mp-540574) | 0.5829 | 0.000 | 3 |
Rb4P2Se9 (mp-569862) | 0.5719 | 0.000 | 3 |
Cs2PSe5 (mp-569060) | 0.4213 | 0.000 | 3 |
Cs4P2Se9 (mp-569193) | 0.6025 | 0.000 | 3 |
KAl2Br7 (mp-30978) | 0.5643 | 0.000 | 3 |
KSb(PSe3)2 (mp-7123) | 0.6047 | 0.000 | 4 |
K3V(SO5)2 (mp-976313) | 0.5593 | 0.000 | 4 |
Rb3GePSe7 (mp-861898) | 0.5655 | 0.000 | 4 |
TlBi(PS3)2 (mp-556592) | 0.6179 | 0.000 | 4 |
KSb(PS3)2 (mp-556609) | 0.6112 | 0.000 | 4 |
Ga3Cl7 (mp-616204) | 0.6929 | 0.010 | 2 |
NaCeH2S2O9 (mp-684828) | 0.6522 | 0.000 | 5 |
NaGdH2S2O9 (mp-559407) | 0.7466 | 0.000 | 5 |
NaLaH2S2O9 (mp-677384) | 0.6790 | 0.005 | 5 |
K5Ce2H2S6O25 (mp-710070) | 0.7485 | 0.000 | 5 |
K2Cr2AsHO10 (mp-744205) | 0.7492 | 0.000 | 5 |
RbC2S2N(OF)4 (mp-559029) | 0.7207 | 0.250 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv P O |
Final Energy/Atom-5.9875 eV |
Corrected Energy-175.0908 eV
Uncorrected energy = -167.6508 eV
Composition-based energy adjustment (-0.465 eV/atom x 16.0 atoms) = -7.4400 eV
Corrected energy = -175.0908 eV
|
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)