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-2.275 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density2.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2O5 + P |
Band Gap4.584 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 MauguinC2/c [15] |
Hall-C 2yc |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 216.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 230.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 230.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 216.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 216.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 306.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 306.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 153.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 288.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 209.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 306.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 209.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 288.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 153.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 216.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 209.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 230.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 104.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 230.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 230.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 230.0 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 288.1 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 121.6 |
BN (mp-984) | <1 0 0> | <1 1 0> | 210.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 306.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 306.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 216.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 209.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 230.0 |
SiC (mp-7631) | <1 0 1> | <1 0 -1> | 243.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 76.7 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 230.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 288.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 230.0 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 230.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 153.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 216.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 230.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 76.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 230.0 |
SiC (mp-8062) | <1 1 0> | <1 0 -1> | 243.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 288.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 76.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 306.7 |
C (mp-66) | <1 1 1> | <0 1 0> | 216.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 306.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 230.0 |
TiO2 (mp-390) | <1 0 1> | <1 0 -1> | 121.6 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 104.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 288.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
P2SO3 (mp-29006) | 0.3457 | 0.028 | 3 |
P4(SO2)3 (mp-29007) | 0.3108 | 0.012 | 3 |
P4SO7 (mp-29081) | 0.1838 | 0.022 | 3 |
P4(SeO2)3 (mp-29467) | 0.3449 | 0.061 | 3 |
P4SeO7 (mp-29489) | 0.1934 | 0.041 | 3 |
PS3N5F2 (mp-559593) | 0.6573 | 0.293 | 4 |
S3N3ClO2 (mp-558667) | 0.4836 | 0.246 | 4 |
P3S3N6F5 (mp-560409) | 0.6359 | 0.076 | 4 |
S4N3O2F (mp-556512) | 0.6795 | 0.186 | 4 |
P6N6Cl10O (mp-680008) | 0.6841 | 0.012 | 4 |
AsO2 (mp-27356) | 0.4494 | 0.001 | 2 |
Se2O5 (mp-27358) | 0.6947 | 0.000 | 2 |
P4O7 (mp-542622) | 0.4449 | 0.041 | 2 |
P4O9 (mp-541846) | 0.3089 | 0.006 | 2 |
PS2N3(Cl2O)2 (mp-559089) | 0.6551 | 0.240 | 5 |
P3SN4Cl5O (mp-624218) | 0.6915 | 0.085 | 5 |
P2SN3Cl5O (mp-556186) | 0.6754 | 0.139 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P O |
Final Energy/Atom-6.9099 eV |
Corrected Energy-177.0740 eV
-177.0740 eV = -165.8374 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)