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-0.501 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density13.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHf2Al3Au + HfAu2 + Al2Au |
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*
|
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 76.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 310.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 76.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 248.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 124.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 248.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 175.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 186.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 228.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 351.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 307.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 307.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 248.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 310.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 186.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 351.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 186.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 228.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 186.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 351.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 219.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 186.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 248.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 219.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 43.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 62.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 76.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 76.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 87.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 351.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 307.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 304.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 351.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 219.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 186.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 248.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 131.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 219.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 248.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 43.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 62.1 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 76.0 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 304.0 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 248.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 175.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 219.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 219.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 351.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 304.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
145 | 135 | 135 | 0 | 0 | 0 |
135 | 145 | 135 | 0 | 0 | 0 |
135 | 135 | 145 | 0 | 0 | 0 |
0 | 0 | 0 | 43 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 43 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
72.8 | -35.2 | -35.2 | 0 | 0 | 0 |
-35.2 | 72.8 | -35.2 | 0 | 0 | 0 |
-35.2 | -35.2 | 72.8 | 0 | 0 | 0 |
0 | 0 | 0 | 23.3 | 0 | 0 |
0 | 0 | 0 | 0 | 23.3 | 0 |
0 | 0 | 0 | 0 | 0 | 23.3 |
Shear Modulus GV28 GPa |
Bulk Modulus KV139 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR139 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH139 GPa |
Elastic Anisotropy8.84 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnGaNi2 (mp-20228) | 0.0000 | 0.006 | 3 |
MnSnPd2 (mp-20481) | 0.0000 | 0.000 | 3 |
LiGa2Pd (mp-5159) | 0.0000 | 0.000 | 3 |
ScGaNi2 (mp-11400) | 0.0000 | 0.000 | 3 |
KNa2Sb (mp-15724) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
SmMg3 (mp-30779) | 0.0000 | 0.000 | 2 |
Ni3Sb (mp-10260) | 0.0000 | 0.044 | 2 |
LiZn (mp-1934) | 0.0000 | 0.000 | 2 |
LaF3 (mp-13181) | 0.0000 | 0.181 | 2 |
Li3Pd (mp-11489) | 0.0000 | 0.000 | 2 |
Pr (mp-63) | 0.0000 | 0.136 | 1 |
Se (mp-119) | 0.0000 | 0.596 | 1 |
Er (mp-10753) | 0.0000 | 0.143 | 1 |
Mo (mp-129) | 0.0000 | 0.000 | 1 |
Nd (mp-4) | 0.0000 | 0.140 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Al Au |
Final Energy/Atom-5.5641 eV |
Corrected Energy-22.2563 eV
-22.2563 eV = -22.2563 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)