Final Magnetic Moment7.991 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-0.860 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.272 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. |
Density4.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + Mg(CuO2)2 + O2 |
Band Gap0.000 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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 210.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 158.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 288.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 263.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 96.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 158.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 263.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 288.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 210.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 221.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 192.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 275.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 263.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 96.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 288.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 263.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 263.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 300.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 96.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 263.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 158.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 316.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 210.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 263.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 192.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 300.1 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 121.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 275.1 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 275.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 96.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 300.1 |
BN (mp-984) | <1 0 0> | <0 1 1> | 275.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 300.1 |
BN (mp-984) | <1 1 0> | <0 1 1> | 275.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 263.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 300.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 263.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 105.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 221.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 192.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 263.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 210.9 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 300.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 288.1 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 243.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 221.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 288.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 210.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 288.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 316.4 |
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 |
---|---|---|---|
Ga10Si2O19 (mp-768931) | 0.6522 | 0.073 | 3 |
MnSiO3 (mp-647680) | 0.6487 | 1.255 | 3 |
ZnCo3O7 (mvc-7796) | 0.6070 | 0.335 | 3 |
Ni(GeO3)2 (mvc-8467) | 0.6104 | 0.331 | 3 |
Zn2As2O7 (mp-781624) | 0.6120 | 0.013 | 3 |
MgCu2(SbO4)2 (mvc-10086) | 0.2511 | 0.236 | 4 |
Mn2Zn(CuO4)2 (mvc-10458) | 0.2725 | 0.228 | 4 |
MgMn2(CuO4)2 (mvc-10463) | 0.2569 | 0.215 | 4 |
ZnFe2(CuO4)2 (mvc-10464) | 0.3003 | 0.205 | 4 |
ZnCu2(NiO4)2 (mvc-10477) | 0.1638 | 0.287 | 4 |
Li7MnP4O14F (mp-762708) | 0.7161 | 0.151 | 5 |
Li7FeP4O14F (mp-762690) | 0.6774 | 0.126 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.7112 | 0.074 | 5 |
Sr2Er2Al3Si5N11O3 (mp-685002) | 0.7250 | 0.448 | 6 |
Ba2Ho2Al3Si5N11O3 (mp-684935) | 0.7356 | 0.552 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Cu_pv Ni_pv O |
Final Energy/Atom-4.7830 eV |
Corrected Energy-288.5036 eV
-288.5036 eV = -248.7184 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 17.3120 eV (MP Advanced 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)