Final Magnetic Moment0.001 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-0.413 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.350 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. |
Density11.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHfB2 + Hf |
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] |
---|---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.000 | 283.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.000 | 324.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.001 | 198.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.002 | 283.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.002 | 121.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.002 | 297.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.008 | 210.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.009 | 132.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.029 | 99.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.035 | 117.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.038 | 162.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.047 | 210.6 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.049 | 210.6 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.053 | 162.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.057 | 264.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.062 | 210.6 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.065 | 121.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.068 | 99.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.075 | 264.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 0.081 | 283.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.086 | 280.9 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.089 | 280.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.094 | 117.0 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.095 | 264.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.102 | 99.3 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.119 | 231.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.120 | 162.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.135 | 210.6 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 0.142 | 283.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.145 | 121.6 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.147 | 162.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.149 | 297.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.162 | 121.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.169 | 162.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.170 | 99.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.171 | 280.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.191 | 280.9 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.196 | 297.9 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.255 | 132.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.255 | 132.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.273 | 351.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.273 | 351.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.279 | 304.3 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.298 | 132.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.303 | 117.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.310 | 210.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.319 | 231.7 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.329 | 264.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.334 | 162.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 1> | 0.345 | 324.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
394 | 65 | 65 | 0 | 0 | 0 |
65 | 394 | 65 | 0 | 0 | 0 |
65 | 65 | 394 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.7 | -0.4 | -0.4 | 0 | 0 | 0 |
-0.4 | 2.7 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 2.7 | 0 | 0 | 0 |
0 | 0 | 0 | 20.2 | 0 | 0 |
0 | 0 | 0 | 0 | 20.2 | 0 |
0 | 0 | 0 | 0 | 0 | 20.2 |
Shear Modulus GV96 GPa |
Bulk Modulus KV175 GPa |
Shear Modulus GR69 GPa |
Bulk Modulus KR175 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH175 GPa |
Elastic Anisotropy1.96 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.037 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
DySe (mp-814) | 0.0000 | 0.000 | 2 |
HoTe (mp-919) | 0.0000 | 0.000 | 2 |
NpSe (mp-627) | 0.0000 | 0.000 | 2 |
TmSe (mp-2822) | 0.0000 | 0.000 | 2 |
CaO (mp-2605) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.112 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.400 | 1 |
C (mp-998866) | 0.0000 | 2.755 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv B |
Final Energy/Atom-8.7318 eV |
Corrected Energy-17.4636 eV
-17.4636 eV = -17.4636 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)