Final Magnetic Moment1.001 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-2.075 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.119 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaMnPCO7 |
Band Gap0.958 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 229.4 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 255.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 261.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 114.7 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 170.0 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 262.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 286.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 289.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 170.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 327.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 172.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 327.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 196.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 57.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 286.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 266.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 196.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 327.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 172.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 255.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 261.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 255.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 65.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 196.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 65.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 196.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 89.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 65.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 196.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 266.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 327.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 327.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 196.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 172.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 286.8 |
BN (mp-984) | <1 0 0> | <1 0 1> | 266.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 286.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 229.4 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 266.9 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 266.9 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 255.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 172.1 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 255.0 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 289.6 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 266.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 286.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 286.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 196.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 229.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Bi2B2O7 (mp-756526) | 0.6843 | 0.080 | 3 |
Li2Mg11(WO4)12 (mp-853222) | 0.7067 | 0.120 | 4 |
Li2Mo(PO4)2 (mp-540296) | 0.6995 | 0.063 | 4 |
LiVPO5 (mp-763521) | 0.7172 | 0.127 | 4 |
Cr2B(PO4)3 (mp-565340) | 0.6735 | 0.124 | 4 |
MnZnPO5 (mvc-3247) | 0.7139 | 0.029 | 4 |
NaMnPCO7 (mp-775526) | 0.0931 | 0.120 | 5 |
NaMnPCO7 (mp-769584) | 0.1012 | 0.123 | 5 |
NaMnPCO7 (mp-767952) | 0.1434 | 0.122 | 5 |
NaMnPCO7 (mp-767958) | 0.1807 | 0.155 | 5 |
NaMnPCO7 (mp-768061) | 0.1933 | 0.123 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Mn_pv P C O |
Final Energy/Atom-6.9067 eV |
Corrected Energy-330.2822 eV
-330.2822 eV = -303.8946 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7234 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)