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-2.595 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.205 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] |
---|---|---|---|
TePb (mp-19717) | <1 0 0> | <1 0 0> | 218.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 282.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 222.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 222.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 166.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 278.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 96.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 166.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 145.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 278.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 282.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 282.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 94.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 218.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 222.6 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 333.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 145.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 0 -1> | 188.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 218.8 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 282.5 |
Mg (mp-153) | <1 0 0> | <1 1 -1> | 134.7 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 174.8 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 1 -1> | 134.7 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 1 -1> | 134.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 289.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 166.9 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 188.3 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 134.7 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 174.8 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 188.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 278.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 218.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 134.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 174.8 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 111.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 94.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 218.8 |
LaF3 (mp-905) | <0 0 1> | <1 0 -1> | 94.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 55.6 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 145.8 |
LaF3 (mp-905) | <1 1 0> | <1 0 -1> | 94.2 |
PbS (mp-21276) | <1 1 1> | <1 0 -1> | 188.3 |
InP (mp-20351) | <1 1 1> | <1 0 -1> | 188.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 333.9 |
Ni (mp-23) | <1 1 1> | <1 0 -1> | 188.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 218.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 278.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 278.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 333.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 333.9 |
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 |
---|---|---|---|
NaPO3 (mp-648053) | 0.5412 | 0.031 | 3 |
Cr2Ag2O7 (mp-504441) | 0.5367 | 0.020 | 3 |
Na2S2O7 (mp-31269) | 0.5516 | 0.000 | 3 |
NaPO3 (mp-558192) | 0.4739 | 0.006 | 3 |
Cd(PO3)2 (mp-4659) | 0.5556 | 0.000 | 3 |
LiBiP2O7 (mp-757559) | 0.5066 | 0.058 | 4 |
MgNiP2O7 (mvc-5642) | 0.5124 | 0.026 | 4 |
MgTiP2O7 (mvc-5367) | 0.4790 | 0.254 | 4 |
LiSbP2O7 (mp-759493) | 0.4316 | 0.094 | 4 |
Li4Cu(PO3)6 (mp-759341) | 0.4793 | 0.072 | 4 |
BaNaNd(GeO3)3 (mp-14353) | 0.4980 | 0.006 | 5 |
SrMgP3N5O2 (mp-1020629) | 0.6427 | 0.000 | 5 |
BaNaEu(SiO3)3 (mp-1019735) | 0.6213 | 0.000 | 5 |
BaNaNd(SiO3)3 (mp-13791) | 0.6353 | 0.002 | 5 |
SrVZnP2O9 (mp-555402) | 0.6516 | 0.007 | 5 |
Na3Zn4P4H4NO16 (mp-772852) | 0.7096 | 0.005 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Na_pv Zn P O |
Final Energy/Atom-6.2813 eV |
Corrected Energy-321.1648 eV
-321.1648 eV = -301.5007 eV (uncorrected energy) - 19.6641 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)