Final Magnetic Moment3.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.188 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaMnPCO7 |
Band Gap0.926 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 |
sign indicates spin ↑ ↓
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> | 170.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 261.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 284.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 284.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 258.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 221.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 113.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 170.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 65.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 326.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 196.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 88.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 263.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 170.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 284.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 65.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 326.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 196.0 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 284.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 284.0 |
BN (mp-984) | <1 1 0> | <1 0 1> | 263.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 227.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 284.0 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 263.9 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 263.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 284.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 284.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 284.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 56.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 284.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 196.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 56.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 340.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 326.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 227.2 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 258.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 196.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 326.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 65.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 326.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 196.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 170.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 227.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 261.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 284.0 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 284.4 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 263.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 284.0 |
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 |
---|---|---|---|
LiVPO5 (mp-763521) | 0.7300 | 0.058 | 4 |
LiCrPO5 (mp-850413) | 0.7326 | 0.077 | 4 |
MgMo2P2O9 (mvc-10040) | 0.7464 | 0.021 | 4 |
ZnP2W2O9 (mvc-10178) | 0.7217 | 0.166 | 4 |
MnZnPO5 (mvc-3247) | 0.7010 | 0.051 | 4 |
NaMnPCO7 (mp-764085) | 0.2635 | 0.000 | 5 |
NaMnPCO7 (mp-767952) | 0.2350 | 0.008 | 5 |
NaMnPCO7 (mp-767958) | 0.1709 | 0.009 | 5 |
NaMnPCO7 (mp-768072) | 0.2298 | 0.006 | 5 |
NaMnPCO7 (mp-768061) | 0.0516 | 0.009 | 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-7.0117 eV |
Corrected Energy-334.9017 eV
-334.9017 eV = -308.5142 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)