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-0.370 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.480 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. |
Density9.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHfAs + Hf3Rh5 + As2Rh |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 202.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 311.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 272.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 350.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 350.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 155.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 165.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 67.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 311.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 220.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 275.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 330.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 155.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 194.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 330.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 272.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 39.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 55.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 67.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 330.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 39.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 55.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 67.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 155.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 202.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 202.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 155.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 220.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 202.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 110.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 269.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 194.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 194.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 220.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 194.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 350.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 194.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 269.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 269.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 194.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 194.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 155.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 220.3 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 202.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 67.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 202.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 194.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
59 | 138 | 138 | 0 | 0 | 0 |
138 | 59 | 138 | 0 | 0 | 0 |
138 | 138 | 59 | 0 | 0 | 0 |
0 | 0 | 0 | -9 | 0 | 0 |
0 | 0 | 0 | 0 | -9 | 0 |
0 | 0 | 0 | 0 | 0 | -9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-7.5 | 5.2 | 5.2 | 0 | 0 | 0 |
5.2 | -7.5 | 5.2 | 0 | 0 | 0 |
5.2 | 5.2 | -7.5 | 0 | 0 | 0 |
0 | 0 | 0 | -105.9 | 0 | 0 |
0 | 0 | 0 | 0 | -105.9 | 0 |
0 | 0 | 0 | 0 | 0 | -105.9 |
Shear Modulus GV-21 GPa |
Bulk Modulus KV111 GPa |
Shear Modulus GR-14 GPa |
Bulk Modulus KR111 GPa |
Shear Modulus GVRH-17 GPa |
Bulk Modulus KVRH111 GPa |
Elastic Anisotropy2.87 |
Poisson's Ratio0.58 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiZnP (mp-961698) | 0.0000 | 0.133 | 3 |
CaNiTe (mp-961667) | 0.0000 | 0.733 | 3 |
YNiP (mp-961657) | 0.0000 | 0.300 | 3 |
LaOF (mp-35555) | 0.0000 | 0.061 | 3 |
NbGaPt (mp-961669) | 0.0000 | 0.460 | 3 |
BaCl2 (mp-568662) | 0.0000 | 0.000 | 2 |
BiO2 (mp-32548) | 0.0000 | 0.102 | 2 |
CeH2 (mp-505569) | 0.0000 | 0.000 | 2 |
EuF2 (mp-504731) | 0.0000 | 0.000 | 2 |
Cu2S (mp-12087) | 0.0000 | 0.094 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv As Rh_pv |
Final Energy/Atom-7.6965 eV |
Corrected Energy-23.0895 eV
-23.0895 eV = -23.0895 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)