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 OrderingFM |
Formation Energy / Atom-0.669 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density1.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH8S5N2 + H4CN2O + CS14 + Ni3S4 + H6C(NO)2 + C |
Band Gap2.527 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 288.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 288.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 288.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 288.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 288.1 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 175.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 288.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 288.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 288.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 96.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 288.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 96.0 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 175.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 175.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 288.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 192.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 288.1 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 288.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 288.1 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 288.1 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 288.1 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 288.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 288.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 96.0 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 96.0 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 192.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 288.1 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 288.1 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 175.5 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 288.1 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KPH2O3 (mp-707238) | 0.6903 | 0.125 | 4 |
H9C8NO2 (mp-998880) | 0.7425 | 0.145 | 4 |
H9CN5Cl2 (mp-759603) | 0.6299 | 0.140 | 4 |
CuH8C4O5 (mp-542176) | 0.7307 | 0.159 | 4 |
TeC8(OF3)4 (mp-556053) | 0.6738 | 0.348 | 4 |
BH10C2N5O3 (mp-734069) | 0.6105 | 0.011 | 5 |
VH21C7N4Cl7 (mp-710509) | 0.7099 | 0.287 | 5 |
TlH12C4Br4N5 (mp-568282) | 0.6905 | 0.135 | 5 |
B3H12CN4O (mp-699467) | 0.7033 | 0.490 | 5 |
ZnH14C2(N2Cl)4 (mp-603910) | 0.6816 | 0.060 | 5 |
Cu2H26C6S7N12O5 (mp-774726) | 0.6733 | 0.036 | 6 |
NiH18C4S6(N2O)4 (mp-604395) | 0.6076 | 0.155 | 6 |
Sn2H10C4N2O9F2 (mp-738663) | 0.6533 | 0.046 | 6 |
NaPH3C2N3O4 (mp-696990) | 0.6743 | 0.411 | 6 |
VPH6C2N3O7 (mp-743915) | 0.6201 | 0.100 | 6 |
KPH5C2SN3O4 (mp-722316) | 0.7476 | 0.058 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.6835 | 0.078 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv H C S N O |
Final Energy/Atom-5.5542 eV |
Corrected Energy-946.7092 eV
-946.7092 eV = -910.8935 eV (uncorrected energy) - 27.1597 eV (MP Anion Correction) - 8.6560 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)