Final Magnetic Moment0.449 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-3.637 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. |
Density11.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.000 | 145.0 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.000 | 200.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.000 | 164.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.001 | 29.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.001 | 261.0 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.002 | 200.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.002 | 164.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.004 | 200.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.004 | 200.9 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.007 | 200.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.007 | 164.0 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.010 | 319.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.019 | 145.0 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.022 | 150.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.024 | 50.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.026 | 123.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.030 | 145.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.031 | 145.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.034 | 200.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.040 | 200.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.045 | 261.0 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.051 | 164.0 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.052 | 82.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.053 | 82.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.053 | 203.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.056 | 328.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.059 | 203.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.059 | 200.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.063 | 164.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.066 | 123.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.068 | 116.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.070 | 145.0 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.080 | 150.7 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 0.083 | 301.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.084 | 205.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.094 | 123.0 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.095 | 200.9 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.098 | 164.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.111 | 261.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.114 | 58.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.115 | 200.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.117 | 164.0 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.118 | 123.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.119 | 164.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.152 | 145.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.152 | 82.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.158 | 232.0 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.160 | 100.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.164 | 150.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.175 | 261.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
356 | 109 | 109 | 0 | 0 | 0 |
109 | 356 | 109 | 0 | 0 | 0 |
109 | 109 | 356 | 0 | 0 | 0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.3 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 3.3 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 3.3 | 0 | 0 | 0 |
0 | 0 | 0 | 18.3 | 0 | 0 |
0 | 0 | 0 | 0 | 18.3 | 0 |
0 | 0 | 0 | 0 | 0 | 18.3 |
Shear Modulus GV82 GPa |
Bulk Modulus KV191 GPa |
Shear Modulus GR70 GPa |
Bulk Modulus KR191 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH191 GPa |
Elastic Anisotropy0.84 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrCoBi (mp-31451) | 0.0000 | 0.000 | 3 |
TiFeSb (mp-10755) | 0.0000 | 0.000 | 3 |
LiGaSi (mp-11390) | 0.0000 | 0.046 | 3 |
YbCuGe (mp-13306) | 0.0000 | 0.162 | 3 |
HoGeAu (mp-13308) | 0.0000 | 0.039 | 3 |
Ga2Pt (mp-22095) | 0.0000 | 0.000 | 2 |
TiF2 (mp-282) | 0.0000 | 0.248 | 2 |
Na2Se (mp-1266) | 0.0000 | 0.000 | 2 |
TbO2 (mp-2458) | 0.0000 | 0.129 | 2 |
H2Se (mp-24420) | 0.0000 | 0.701 | 2 |
Explore more synthesis descriptions for materials of composition PuO2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu O |
Final Energy/Atom-11.2464 eV |
Corrected Energy-35.1436 eV
-35.1436 eV = -33.7391 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
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)