Final Magnetic Moment5.591 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.134 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density13.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPuNi3 + Pu |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 226.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 170.2 |
SiC (mp-8062) | <1 0 0> | <0 1 1> | 249.5 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 1> | 124.8 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 283.1 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 1> | 283.6 |
Au (mp-81) | <1 0 0> | <0 1 1> | 207.9 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 206.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 283.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 283.6 |
Si (mp-149) | <1 1 0> | <1 0 1> | 170.2 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 1> | 124.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 83.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 170.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 219.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 238.4 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 238.4 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 163.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 124.0 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 253.3 |
C (mp-48) | <1 1 1> | <0 1 0> | 134.1 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 0> | 208.6 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 170.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 342.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 283.1 |
TeO2 (mp-2125) | <1 0 1> | <1 1 1> | 234.6 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 170.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 116.5 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 310.6 |
CsI (mp-614603) | <1 0 0> | <0 1 1> | 124.8 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 207.9 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 283.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 330.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 226.9 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 298.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 193.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 56.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 310.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 223.5 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 87.9 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 1> | 283.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 193.7 |
KP(HO2)2 (mp-23959) | <1 1 1> | <0 0 1> | 155.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 1> | 166.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 77.7 |
C (mp-48) | <1 0 1> | <0 1 0> | 59.6 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 207.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 283.1 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 124.0 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 170.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 73 | 73 | 0 | 0 | 0 |
73 | 101 | 65 | 0 | 0 | 0 |
73 | 65 | 87 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.6 | -8.5 | -14.4 | 0 | 0 | 0 |
-8.5 | 22 | -9.2 | 0 | 0 | 0 |
-14.4 | -9.2 | 30.5 | 0 | 0 | 0 |
0 | 0 | 0 | 69.6 | 0 | 0 |
0 | 0 | 0 | 0 | 40.5 | 0 |
0 | 0 | 0 | 0 | 0 | 51.3 |
Shear Modulus GV17 GPa |
Bulk Modulus KV80 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR78 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH79 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.3982 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.3461 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.3318 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.3859 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.4803 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.4647 | 0.106 | 4 |
CaGa (mp-6914) | 0.1383 | 0.000 | 2 |
CrB (mp-1080664) | 0.3139 | 0.000 | 2 |
CaZn (mp-30483) | 0.3102 | 0.000 | 2 |
FeB (mp-1007881) | 0.3281 | 0.006 | 2 |
CrB (mp-260) | 0.3163 | 0.009 | 2 |
Si (mp-1001113) | 0.6338 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Ni_pv |
Final Energy/Atom-10.1577 eV |
Corrected Energy-40.6308 eV
-40.6308 eV = -40.6308 eV (uncorrected energy)
|
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)