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 OrderingNM |
Formation Energy / Atom-2.523 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. |
Density2.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.265 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 329.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 216.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 193.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 242.2 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 282.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 339.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 276.7 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 207.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 290.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 242.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 206.3 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 244.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 309.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 242.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 224.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 339.1 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 207.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 257.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 295.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 339.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 231.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 244.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 263.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 244.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 263.3 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 250.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 290.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 339.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 289.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 138.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 231.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 223.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 242.2 |
BN (mp-984) | <1 1 1> | <1 0 1> | 244.1 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 244.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 309.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 309.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 193.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 257.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 309.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 339.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 329.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 339.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 335.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 257.8 |
BN (mp-984) | <1 1 0> | <1 -1 0> | 299.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 -1 0> | 299.7 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 257.8 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 0> | 257.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 -1 -1> | 167.8 |
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 |
---|---|---|---|
Gd2P4O13 (mp-779989) | 0.6206 | 0.027 | 3 |
Ba2P6O17 (mp-779723) | 0.5817 | 0.015 | 3 |
Ca2P6O17 (mp-758337) | 0.4922 | 0.000 | 3 |
Cd2P6O17 (mp-29276) | 0.4554 | 0.000 | 3 |
Sn3(P2O7)2 (mp-673118) | 0.6048 | 0.065 | 3 |
LiNi(PO3)3 (mp-861063) | 0.5482 | 0.052 | 4 |
LiMn(PO3)4 (mp-769533) | 0.5441 | 0.056 | 4 |
Li2Cr(PO3)5 (mp-850882) | 0.5343 | 0.098 | 4 |
LiMn2(PO3)5 (mp-31961) | 0.5368 | 0.038 | 4 |
Cd2Si(P2O7)2 (mp-541108) | 0.5514 | 0.000 | 4 |
LiVP2HO7 (mp-767683) | 0.5379 | 0.058 | 5 |
LiMnP2HO7 (mp-773554) | 0.5045 | 0.036 | 5 |
NaCoP2HO7 (mp-40668) | 0.5219 | 0.001 | 5 |
LiFeP2HO7 (mp-781683) | 0.5153 | 0.028 | 5 |
NaCoP2HO7 (mp-703256) | 0.5272 | 0.001 | 5 |
KLiMnP3HO10 (mp-764313) | 0.6888 | 0.045 | 6 |
RbLiMnP3HO10 (mp-763847) | 0.7158 | 0.018 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.5296 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P H O |
Final Energy/Atom-6.5350 eV |
Corrected Energy-208.6920 eV
-208.6920 eV = -196.0508 eV (uncorrected energy) - 12.6412 eV (MP Anion 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)