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-1.643 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. |
Density2.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.151 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 285.5 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 71.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 173.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 309.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 173.3 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 206.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 173.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 346.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 214.1 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 214.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 259.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 265.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 285.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 154.7 |
GaSe (mp-1943) | <1 0 1> | <1 1 -1> | 210.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 303.3 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 285.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 309.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 309.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 -1> | 210.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 214.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 309.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 303.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 259.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 130.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 103.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 309.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 142.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 265.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 206.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 309.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 173.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 -1> | 210.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 218.6 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 109.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 259.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 259.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 257.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 216.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 303.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 216.6 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 71.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 309.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 154.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 77.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 232.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 154.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 309.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 309.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 77.3 |
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 |
---|---|---|---|
MnH8(NO5)2 (mp-744148) | 0.6458 | 0.003 | 4 |
ZnH8(NO5)2 (mp-23929) | 0.6205 | 0.000 | 4 |
NaHCO3 (mp-696396) | 0.6577 | 0.000 | 4 |
NiH12(NO6)2 (mp-744954) | 0.6511 | 0.037 | 4 |
NaH3C2O5 (mp-696174) | 0.6375 | 0.062 | 4 |
K2MgH8(CO5)2 (mp-757963) | 0.1573 | 0.000 | 5 |
Rb2NiH8(CO5)2 (mp-25717) | 0.2474 | 0.017 | 5 |
K2CoH8(CO5)2 (mp-25679) | 0.1206 | 0.030 | 5 |
Rb2CoH8(CO5)2 (mp-25680) | 0.2554 | 0.025 | 5 |
Rb2MgH8(CO5)2 (mp-24606) | 0.2438 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: K_sv Ni_pv H C O |
Final Energy/Atom-5.6715 eV |
Corrected Energy-279.2609 eV
-279.2609 eV = -260.8871 eV (uncorrected energy) - 14.0458 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)