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-1.745 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. |
Density7.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.381 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 |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 301.9 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 89.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 330.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 241.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 301.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 330.7 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 120.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 270.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 241.6 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 301.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 181.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 264.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 96.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 301.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 301.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 92.1 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 270.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 193.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 122.1 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 60.4 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 301.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 338.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 113.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 120.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 276.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 305.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 264.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 330.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 145.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 245.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 338.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 245.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 163.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 241.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 245.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 305.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 90.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 264.6 |
BN (mp-984) | <0 0 1> | <0 1 1> | 81.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 96.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 180.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 96.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 96.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 245.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 244.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 276.2 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 241.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 48.3 |
CdTe (mp-406) | <1 1 1> | <1 0 -1> | 301.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
84 | 24 | 24 | 0 | 4 | 0 |
24 | 52 | 29 | 0 | 2 | 0 |
24 | 29 | 90 | 0 | -9 | 0 |
0 | 0 | 0 | 20 | 0 | 2 |
4 | 2 | -9 | 0 | 16 | 0 |
0 | 0 | 0 | 2 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.3 | -4.8 | -2.8 | 0 | -4.7 | 0 |
-4.8 | 26.3 | -7.9 | 0 | -6.1 | 0 |
-2.8 | -7.9 | 15.6 | 0 | 10.7 | 0 |
0 | 0 | 0 | 50.7 | 0 | -4.2 |
-4.7 | -6.1 | 10.7 | 0 | 71 | 0 |
0 | 0 | 0 | -4.2 | 0 | 40.5 |
Shear Modulus GV22 GPa |
Bulk Modulus KV42 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy0.73 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GdAsO4 (mp-757238) | 0.5244 | 0.046 | 3 |
Ho2(SeO4)3 (mp-772610) | 0.5235 | 0.086 | 3 |
V2Pb3O8 (mp-25726) | 0.3219 | 0.000 | 3 |
V2Pb3O8 (mp-25142) | 0.3196 | 0.003 | 3 |
Eu2(MoO4)3 (mp-640920) | 0.5306 | 0.454 | 3 |
CaU(PO4)2 (mp-9360) | 0.5521 | 0.000 | 4 |
KEu(MoO4)2 (mp-647282) | 0.5512 | 0.307 | 4 |
VBiPbO5 (mp-566459) | 0.4581 | 0.000 | 4 |
VBiPbO5 (mp-510666) | 0.4796 | 0.002 | 4 |
CaBi6(PO5)4 (mvc-16369) | 0.5428 | 0.000 | 4 |
TlBr2 (mp-27398) | 0.6890 | 0.000 | 2 |
InI2 (mp-29312) | 0.6411 | 0.000 | 2 |
InBr2 (mp-568108) | 0.7089 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.7098 | 0.011 | 2 |
GaCl2 (mp-568848) | 0.7009 | 0.000 | 2 |
SrLaTl(AsO4)2 (mp-685195) | 0.5147 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.5096 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.5052 | 0.003 | 5 |
K2BiMoPO8 (mp-566924) | 0.5089 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.5122 | 0.001 | 5 |
NaZnP2HClO7 (mp-738635) | 0.7196 | 0.211 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As Pb_d O |
Final Energy/Atom-5.9308 eV |
Corrected Energy-165.4384 eV
-165.4384 eV = -154.2018 eV (uncorrected energy) - 11.2366 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)