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-3.490 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.533 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 235.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 231.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 307.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 115.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 231.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 314.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 235.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 115.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 307.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 307.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 154.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 231.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 157.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 77.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 154.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 177.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 160.2 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 235.9 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 231.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 157.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 235.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 220.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 235.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 160.2 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 235.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 77.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 235.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 307.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 307.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 314.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 235.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 235.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 307.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 314.5 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 160.2 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 231.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 157.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 78.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 110.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 235.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 157.2 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 231.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 157.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 314.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 115.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 157.2 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 235.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 157.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 307.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 115.8 |
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 |
---|---|---|---|
La4Al2O9 (mp-781707) | 0.4468 | 0.000 | 3 |
La4Al2O9 (mp-780409) | 0.4818 | 0.000 | 3 |
Eu4Al2O9 (mp-582606) | 0.5364 | 0.000 | 3 |
Nd4Al2O9 (mp-561084) | 0.5587 | 0.000 | 3 |
Ce4Al2O9 (mp-1096905) | 0.5221 | 0.010 | 3 |
LiSi2(BiO3)3 (mp-757781) | 0.6119 | 0.052 | 4 |
Ca3HfSi2O9 (mp-15003) | 0.4593 | 0.000 | 4 |
Ca3Si2SnO9 (mp-15095) | 0.4587 | 0.000 | 4 |
Ca4Si2O7F2 (mp-560163) | 0.4478 | 0.000 | 4 |
Ca3ZrSi2O9 (mp-15004) | 0.4007 | 0.000 | 4 |
Na27Ca3Al5(P2O7)12 (mp-677638) | 0.7121 | 0.000 | 5 |
CaNiSbP2O9 (mvc-8629) | 0.7020 | 0.075 | 5 |
Y4AlSiNO8 (mp-1020714) | 0.5291 | 0.014 | 5 |
CaNiBiP2O9 (mvc-8742) | 0.7378 | 0.065 | 5 |
NaCa2TiSi2O8F (mp-647450) | 0.7467 | 0.193 | 6 |
NaCa2TiSi2O8F (mp-667200) | 0.6961 | 0.196 | 6 |
Na2Ca4ZrNbSi4O17F (mp-6903) | 0.4897 | 0.000 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Nb_pv Si O F |
Final Energy/Atom-7.4710 eV |
Corrected Energy-472.1358 eV
-472.1358 eV = -448.2580 eV (uncorrected energy) - 23.8779 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)