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-1.302 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density1.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3H30N7O12 + H4CN2O + H9C6N11 + Ca5P3HO13 + HCNO |
Band Gap5.136 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 126.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 126.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 211.5 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 211.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 253.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 338.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 211.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 253.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 211.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 263.3 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 163.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 169.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 253.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 338.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 211.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 249.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 169.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 124.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 211.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 124.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 211.5 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 124.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 296.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 124.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 169.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 126.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 211.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 126.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 249.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 296.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 253.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 296.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 211.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 211.5 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 126.9 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 211.5 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 211.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 211.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 338.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 253.8 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 211.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 296.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 211.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 211.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 296.1 |
C (mp-66) | <1 1 1> | <0 1 0> | 253.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 126.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 169.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 169.2 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 211.5 |
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 |
---|---|---|---|
NiB6(H8O9)2 (mp-743612) | 0.5403 | 0.015 | 4 |
MgB3H15O13 (mp-706339) | 0.5685 | 0.016 | 4 |
MgB4(H9O8)2 (mp-540731) | 0.4889 | 0.009 | 4 |
MgB3H15O13 (mp-24391) | 0.6105 | 0.017 | 4 |
Na2B4H20O17 (mp-707151) | 0.6495 | 0.019 | 4 |
Rb2CoB12(H2O3)10 (mp-775575) | 0.5825 | 0.008 | 5 |
H20RuC6NO14 (mp-709027) | 0.6096 | 0.105 | 5 |
CoB12H28(NO15)2 (mp-735475) | 0.4419 | 0.006 | 5 |
ZnH20S2(NO7)2 (mp-707039) | 0.5951 | 0.164 | 5 |
CoH14C10(N4O)2 (mp-743913) | 0.6078 | 0.216 | 5 |
MgP2H20C4(N2O3)4 (mp-504807) | 0.2121 | 0.025 | 6 |
ScH24C3S3(N3O5)3 (mp-559113) | 0.4874 | 0.027 | 6 |
NiH24C2S2(N3O7)2 (mp-744811) | 0.5469 | 0.035 | 6 |
MgH18C4SN8O9 (mp-707938) | 0.5432 | 0.005 | 6 |
AlH18CS2N3O14 (mp-721813) | 0.4025 | 0.018 | 6 |
ZnCrH28C6N12Cl5O8 (mp-744711) | 0.6850 | 0.015 | 7 |
Li2CuP6H20C2(N3O11)2 (mp-721086) | 0.7426 | 0.048 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv P O C N H |
Final Energy/Atom-6.1732 eV |
Corrected Energy-597.1356 eV
-597.1356 eV = -580.2806 eV (uncorrected energy) - 16.8550 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)