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-0.426 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density7.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHf4Al3 + HfAl2 |
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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.007 | 52.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.007 | 52.8 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.007 | 158.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.009 | 52.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.016 | 316.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.023 | 316.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 0.044 | 278.7 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.050 | 264.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 1> | 0.053 | 278.7 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.055 | 316.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.063 | 105.6 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 1> | 0.063 | 92.9 |
CsI (mp-614603) | <1 0 0> | <0 1 1> | 0.064 | 185.8 |
Al (mp-134) | <1 0 0> | <0 1 1> | 0.074 | 278.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.082 | 264.0 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 0.083 | 278.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.083 | 158.4 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 0.085 | 185.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 0.094 | 278.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 1> | 0.096 | 185.8 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 0.097 | 152.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 0.104 | 278.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.107 | 158.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 0.111 | 278.7 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.111 | 264.0 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 0.120 | 92.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.126 | 52.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 0.128 | 152.9 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.144 | 105.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 0.171 | 185.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.193 | 161.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.195 | 264.0 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.205 | 305.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.208 | 305.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.208 | 105.6 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 0.210 | 229.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.213 | 211.2 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.214 | 211.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 0.233 | 305.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.239 | 158.4 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 1> | 0.249 | 278.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.264 | 105.6 |
CaF2 (mp-2741) | <1 0 0> | <0 1 1> | 0.268 | 92.9 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.271 | 52.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 0.282 | 229.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 0.284 | 229.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 0.289 | 229.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 0.296 | 278.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.297 | 132.0 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.305 | 263.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
235 | 53 | 56 | 0 | 0 | 0 |
53 | 211 | 76 | 0 | 0 | 0 |
56 | 76 | 210 | 0 | 0 | 0 |
0 | 0 | 0 | 72 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.7 | -0.8 | -0.9 | 0 | 0 | 0 |
-0.8 | 5.6 | -1.8 | 0 | 0 | 0 |
-0.9 | -1.8 | 5.7 | 0 | 0 | 0 |
0 | 0 | 0 | 13.9 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 24.5 |
Shear Modulus GV69 GPa |
Bulk Modulus KV114 GPa |
Shear Modulus GR65 GPa |
Bulk Modulus KR114 GPa |
Shear Modulus GVRH67 GPa |
Bulk Modulus KVRH114 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2SnSb4 (mp-675535) | 0.6683 | 0.233 | 3 |
Na5TlSn3 (mp-31483) | 0.6657 | 0.000 | 3 |
Ce2CdCu2 (mp-1078672) | 0.6829 | 0.032 | 3 |
CeMg6B (mp-1098076) | 0.6389 | 0.382 | 3 |
SrIn (mp-608072) | 0.5218 | 0.000 | 2 |
Zr2Al3 (mp-1482) | 0.0660 | 0.000 | 2 |
Hf2Ga3 (mp-11441) | 0.0998 | 0.000 | 2 |
Zr2Ga3 (mp-30686) | 0.1196 | 0.000 | 2 |
SrIn (mp-655461) | 0.5225 | 0.003 | 2 |
Rb (mp-640416) | 0.6971 | 0.057 | 1 |
Si (mp-1079649) | 0.7410 | 0.428 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Al |
Final Energy/Atom-6.6561 eV |
Corrected Energy-66.5606 eV
-66.5606 eV = -66.5606 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)