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-0.079 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density9.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHfBe5 + 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 0> | 79.1 |
C (mp-48) | <1 0 0> | <0 1 0> | 174.7 |
C (mp-48) | <1 0 1> | <0 1 0> | 224.7 |
C (mp-48) | <1 1 1> | <0 1 0> | 237.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 197.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 212.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 112.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 107.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 250.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 251.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 187.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 118.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 237.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 107.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 158.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 118.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 214.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 107.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 187.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 285.9 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 262.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 251.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 187.2 |
C (mp-48) | <1 1 0> | <0 1 0> | 262.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 150.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 187.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 162.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 1> | 250.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 224.7 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 162.3 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 158.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 276.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 134.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 118.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 199.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 178.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 178.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 197.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 158.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 167.5 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 274.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 249.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 321.7 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 50.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 158.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 167.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 287.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 143.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
190 | 83 | 65 | 0 | 0 | 0 |
83 | 172 | 92 | 0 | 0 | 0 |
65 | 92 | 161 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 83 | 0 |
0 | 0 | 0 | 0 | 0 | 94 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -2.6 | -1.3 | 0 | 0 | 0 |
-2.6 | 9.4 | -4.3 | 0 | 0 | 0 |
-1.3 | -4.3 | 9.2 | 0 | 0 | 0 |
0 | 0 | 0 | 14.1 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 10.7 |
Shear Modulus GV68 GPa |
Bulk Modulus KV111 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR111 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH111 GPa |
Elastic Anisotropy0.60 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.6151 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.5344 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.5573 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.5995 | 0.000 | 3 |
TaNiB2 (mp-22709) | 0.6803 | 0.000 | 3 |
SrCa2In2Ge (mp-619206) | 0.5915 | 0.106 | 4 |
EuAl (mp-1079783) | 0.1191 | 0.089 | 2 |
BMo (mp-1890) | 0.3477 | 0.000 | 2 |
YAl (mp-11228) | 0.3680 | 0.005 | 2 |
BW (mp-7832) | 0.3340 | 0.000 | 2 |
BW (mp-1008487) | 0.3746 | 0.012 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Be_sv |
Final Energy/Atom-6.9269 eV |
Corrected Energy-27.7074 eV
-27.7074 eV = -27.7074 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)