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 OrderingAFM |
Formation Energy / Atom-2.140 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaBO2 + NiO + Na2SO4 |
Band Gap2.688 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/m [11] |
Hall-P 2yb |
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) | <0 0 1> | <0 0 1> | 318.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 247.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 354.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 141.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 229.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 247.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 318.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 169.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 177.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 318.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 241.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 229.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 329.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 229.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 153.2 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 76.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 212.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 229.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 241.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 141.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 283.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 283.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 306.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 212.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 247.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 318.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 177.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 318.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 177.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 212.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 354.0 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 120.9 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 247.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 235.2 |
BN (mp-984) | <1 0 1> | <1 1 0> | 306.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 254.8 |
BN (mp-984) | <0 0 1> | <0 1 1> | 235.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 318.6 |
Al (mp-134) | <1 0 0> | <1 0 1> | 212.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 229.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 141.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 177.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 169.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 247.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 354.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 177.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 181.4 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 294.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 283.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 229.8 |
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 |
---|---|---|---|
Li9V12Te7O48 (mp-849282) | 0.6962 | 0.057 | 4 |
Li2Mo(PO4)2 (mp-704197) | 0.7474 | 0.106 | 4 |
CdHg2SeO6 (mp-556369) | 0.7059 | 0.000 | 4 |
VZnPO5 (mvc-3306) | 0.7407 | 0.083 | 4 |
Na3VBPO7 (mp-780595) | 0.3151 | 0.013 | 5 |
Na3CoBSO7 (mp-771403) | 0.0551 | 0.078 | 5 |
Na3MnBSO7 (mp-773188) | 0.2208 | 0.195 | 5 |
Na3FeBPO7 (mp-771743) | 0.3212 | 0.183 | 5 |
Na3FeBSO7 (mp-774247) | 0.1590 | 0.070 | 5 |
Li12MnNi3P4(CO7)4 (mp-767698) | 0.5102 | 0.039 | 6 |
Li12FeNi3P4(CO7)4 (mp-767731) | 0.5038 | 0.036 | 6 |
Li6FeCoP2(CO7)2 (mp-767298) | 0.5157 | 0.132 | 6 |
Li6FeNiP2(CO7)2 (mp-767289) | 0.5087 | 0.041 | 6 |
Na5LiNi2P2(CO7)2 (mp-770324) | 0.4950 | 0.009 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv Ni_pv B S O |
Final Energy/Atom-5.7881 eV |
Corrected Energy-331.9545 eV
-331.9545 eV = -300.9806 eV (uncorrected energy) - 22.3180 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)