Final Magnetic Moment2.000 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-1.896 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.426 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. |
Density5.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2WO7 + Zn2P2O7 + W |
Band Gap1.483 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) | <1 0 0> | <1 0 0> | 247.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 242.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 313.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 188.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 250.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 250.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 125.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 220.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 313.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 288.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 250.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 250.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 242.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 188.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 291.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 188.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 313.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 188.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 188.1 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 291.8 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 242.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 313.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 288.6 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 291.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 218.9 |
Al (mp-134) | <1 0 0> | <1 0 1> | 242.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 250.9 |
BN (mp-984) | <1 1 1> | <1 0 1> | 242.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 250.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 291.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 313.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 188.1 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 250.9 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 247.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 291.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 313.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 250.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 125.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 313.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 220.3 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 313.6 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 188.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 247.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 220.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 188.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 145.9 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 125.4 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 165.1 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 250.9 |
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 |
---|---|---|---|
MnSiO3 (mp-699377) | 0.6210 | 0.082 | 3 |
MgSiO3 (mp-772412) | 0.7425 | 0.107 | 3 |
SrTcN3 (mp-989627) | 0.7407 | 0.000 | 3 |
Y2Si2O7 (mp-561531) | 0.6833 | 0.047 | 3 |
CdGeO3 (mp-7588) | 0.7080 | 0.042 | 3 |
CaCr3(P2O7)2 (mvc-1001) | 0.3680 | 0.270 | 4 |
MgV3(P2O7)2 (mvc-857) | 0.4072 | 0.078 | 4 |
V3Zn(P2O7)2 (mvc-913) | 0.4090 | 0.201 | 4 |
CaV3(P2O7)2 (mvc-937) | 0.4035 | 0.051 | 4 |
CaMn3(P2O7)2 (mvc-942) | 0.3761 | 0.006 | 4 |
NaCu2H2(SeO5)2 (mp-722515) | 0.6736 | 0.000 | 5 |
Na3Zr2Si2PO12 (mp-695119) | 0.6806 | 0.003 | 5 |
Ca10Mg7Al6Si17O60 (mp-677026) | 0.7015 | 0.017 | 5 |
BaFe2P2O7F2 (mp-566925) | 0.6101 | 0.000 | 5 |
NaCaFe2(SiO3)4 (mvc-16542) | 0.7171 | 0.006 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.7378 | 0.031 | 6 |
NaCa3AlFe3(SiO3)8 (mp-743726) | 0.6925 | 0.158 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.7446 | 0.029 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.7235 | 0.033 | 6 |
NaCa9ScZn9(SiO3)20 (mp-720704) | 0.7259 | 0.038 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Zn P W_pv O |
Final Energy/Atom-6.8131 eV |
Corrected Energy-345.5463 eV
-345.5463 eV = -299.7762 eV (uncorrected energy) - 26.1060 eV (MP Advanced Correction) - 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)