Final Magnetic Moment0.005 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-0.789 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. |
Density8.07 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] |
---|---|---|---|---|
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.000 | 150.7 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.000 | 184.5 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.001 | 323.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.001 | 133.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.001 | 323.0 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.001 | 239.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.002 | 339.0 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.002 | 323.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.002 | 239.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.002 | 133.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.002 | 133.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.002 | 339.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.004 | 184.5 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.004 | 184.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.005 | 46.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.007 | 106.5 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.008 | 213.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.008 | 150.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.009 | 184.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.016 | 133.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.020 | 150.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.024 | 226.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.030 | 186.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.032 | 133.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.036 | 150.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.036 | 339.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.038 | 239.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.044 | 339.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.046 | 46.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.046 | 213.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.047 | 239.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.047 | 213.1 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 0.050 | 150.7 |
Au (mp-81) | <1 1 1> | <1 1 0> | 0.050 | 150.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.051 | 138.4 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.053 | 339.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.055 | 113.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.058 | 113.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.063 | 133.2 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.068 | 184.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.068 | 293.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.069 | 184.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.072 | 186.5 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 0.076 | 230.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.078 | 133.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.080 | 113.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.080 | 239.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.082 | 106.5 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.082 | 46.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.083 | 150.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
116 | 74 | 74 | 0 | 0 | 0 |
74 | 116 | 74 | 0 | 0 | 0 |
74 | 74 | 116 | 0 | 0 | 0 |
0 | 0 | 0 | 70 | 0 | 0 |
0 | 0 | 0 | 0 | 70 | 0 |
0 | 0 | 0 | 0 | 0 | 70 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.2 | -6.7 | -6.7 | 0 | 0 | 0 |
-6.7 | 17.2 | -6.7 | 0 | 0 | 0 |
-6.7 | -6.7 | 17.2 | 0 | 0 | 0 |
0 | 0 | 0 | 14.2 | 0 | 0 |
0 | 0 | 0 | 0 | 14.2 | 0 |
0 | 0 | 0 | 0 | 0 | 14.2 |
Shear Modulus GV51 GPa |
Bulk Modulus KV88 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH43 GPa |
Bulk Modulus KVRH88 GPa |
Elastic Anisotropy1.99 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ErPbAu (mp-30377) | 0.0000 | 0.000 | 3 |
TiFeSn (mp-22589) | 0.0000 | 0.794 | 3 |
MnCoSb (mp-5318) | 0.0000 | 0.002 | 3 |
LiZnP (mp-10182) | 0.0000 | 0.000 | 3 |
MnSnPt (mp-21418) | 0.0000 | 0.048 | 3 |
LaH2 (mp-24153) | 0.0000 | 0.000 | 2 |
Mg2Pb (mp-20724) | 0.0000 | 0.000 | 2 |
Rb2Te (mp-441) | 0.0000 | 0.000 | 2 |
Mg2Sn (mp-2343) | 0.0000 | 0.000 | 2 |
PIr2 (mp-2082) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 H |
Final Energy/Atom-4.4766 eV |
Corrected Energy-13.4298 eV
-13.4298 eV = -13.4298 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)