Final Magnetic Moment8.002 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-2.335 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.583 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 312.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 174.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 228.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 312.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 139.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 174.2 |
Al (mp-134) | <1 0 0> | <1 0 1> | 210.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 228.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 232.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 208.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 116.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 325.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 58.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 312.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 173.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 312.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 300.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 325.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 228.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 325.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 228.2 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 325.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 180.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 312.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 174.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 174.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 290.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 312.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 228.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 277.9 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 232.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 277.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 210.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 173.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 312.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 290.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 60.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 60.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 228.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 139.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 304.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 240.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 104.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 208.4 |
C (mp-66) | <1 1 1> | <1 0 0> | 180.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 277.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 243.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 312.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 304.3 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 168.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3ZnPCO7 (mp-767545) | 0.1696 | 0.002 | 5 |
Na3FeAsCO7 (mp-771494) | 0.1718 | 0.000 | 5 |
Na3CoAsCO7 (mp-773177) | 0.1732 | 0.000 | 5 |
Na3MgPCO7 (mp-768154) | 0.1162 | 0.000 | 5 |
Na3FePCO7 (mp-24996) | 0.0577 | 0.132 | 5 |
Na5LiFe2P2(CO7)2 (mp-773529) | 0.1297 | 0.157 | 6 |
Na5LiFe2P2(CO7)2 (mp-773528) | 0.1382 | 0.003 | 6 |
Na5LiFe2P2(CO7)2 (mp-773523) | 0.1488 | 0.148 | 6 |
Na5LiFe2P2(CO7)2 (mp-770144) | 0.1130 | 0.001 | 6 |
Na5LiFe2P2(CO7)2 (mp-773414) | 0.1450 | 0.127 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Li_sv Fe_pv P C O |
Final Energy/Atom-6.5145 eV |
Corrected Energy-184.6758 eV
-184.6758 eV = -169.3777 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 5.4660 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)