Final Magnetic Moment2.000 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-1.658 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density2.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiH2SO5 + Li2SO4 + H2O |
Band Gap4.834 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 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 246.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 85.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 296.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 133.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 197.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 246.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 197.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 277.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 345.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 345.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 197.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 255.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 101.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 246.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 111.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 255.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 345.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 277.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 69.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 345.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 246.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 345.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 133.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 255.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 345.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 296.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 296.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 277.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 345.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 69.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 296.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 345.6 |
BN (mp-984) | <0 0 1> | <0 1 1> | 170.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 246.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 345.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 277.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 69.3 |
Al (mp-134) | <1 1 1> | <0 1 0> | 345.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 197.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 296.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 101.8 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 246.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 101.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 69.3 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 345.6 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 345.6 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 226.4 |
C (mp-48) | <0 0 1> | <0 1 0> | 345.6 |
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 |
---|---|---|---|
Mg3(PO6)2 (mp-867981) | 0.7488 | 0.487 | 3 |
La2Ti3O9 (mp-770454) | 0.7441 | 0.083 | 3 |
Ge7H18O23 (mp-627442) | 0.7424 | 0.074 | 3 |
AsWO5 (mvc-5992) | 0.6669 | 0.218 | 3 |
Re2H4O9 (mp-625238) | 0.7332 | 0.026 | 3 |
CuH16(ClO8)2 (mp-705846) | 0.4105 | 0.046 | 4 |
Mg3P2(HO)16 (mp-766572) | 0.4266 | 0.013 | 4 |
Fe3P2(H2O3)4 (mp-745134) | 0.4082 | 0.001 | 4 |
Ca5As4(HO2)10 (mp-24436) | 0.4584 | 0.001 | 4 |
ZnH8SO8 (mp-24708) | 0.4441 | 0.016 | 4 |
Li2CoH12(SO7)2 (mp-770638) | 0.2810 | 0.062 | 5 |
Na2NiH12(SO7)2 (mp-603679) | 0.3541 | 0.017 | 5 |
Li2FeH12(SO7)2 (mp-770572) | 0.2776 | 0.064 | 5 |
K2CoH12(SO7)2 (mp-549032) | 0.3639 | 0.000 | 5 |
K2CoH12(SO7)2 (mp-604610) | 0.3593 | 0.000 | 5 |
NaMnP2H10NO10 (mp-761339) | 0.6660 | 0.017 | 6 |
Na4TeMo6H40(NO20)2 (mp-744242) | 0.6615 | 0.517 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.5463 | 0.000 | 6 |
NaMgH4SO6F (mp-766031) | 0.6790 | 0.007 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.6488 | 0.015 | 6 |
NaCa2Al2P2H5O11F4 (mp-707176) | 0.7440 | 0.002 | 7 |
Ca2AlH8S2Cl(O6F)2 (mp-643446) | 0.7369 | 0.001 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv H S O |
Final Energy/Atom-5.2934 eV |
Corrected Energy-354.8359 eV
-354.8359 eV = -328.1899 eV (uncorrected energy) - 22.3180 eV (MP Anion Correction) - 4.3280 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)