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-0.088 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density10.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHf3Cu8 + Hf14Cu51 |
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 |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 149.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 298.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 52.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 64.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 186.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 316.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 298.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 186.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 37.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 64.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 335.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.3 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 64.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 298.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 186.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 263.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 149.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 322.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 260.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 316.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 210.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 258.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 263.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 52.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 149.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 193.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 186.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 260.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 186.3 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 186.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 149.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 335.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 111.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 260.9 |
BN (mp-984) | <1 1 0> | <1 1 1> | 64.5 |
BN (mp-984) | <1 1 1> | <1 1 0> | 263.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 298.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 223.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 186.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 186.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 149.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 210.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 129.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 260.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 193.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 298.1 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 210.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 210.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 186.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
141 | 129 | 129 | 0 | 0 | 0 |
129 | 141 | 129 | 0 | 0 | 0 |
129 | 129 | 141 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
56.3 | -26.9 | -26.9 | 0 | 0 | 0 |
-26.9 | 56.3 | -26.9 | 0 | 0 | 0 |
-26.9 | -26.9 | 56.3 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Shear Modulus GV32 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR133 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH133 GPa |
Elastic Anisotropy7.73 |
Poisson's Ratio0.42 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiLu2Al (mp-973058) | 0.0000 | 0.006 | 3 |
TmMnRh2 (mp-978995) | 0.0000 | 0.008 | 3 |
Ti2ReRu (mp-972275) | 0.0000 | 0.008 | 3 |
ErNbOs2 (mp-866026) | 0.0000 | 0.000 | 3 |
Sc2CuIr (mp-867794) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
ScCu3 (mp-973100) | 0.0000 | 0.039 | 2 |
FeAu3 (mp-973557) | 0.0000 | 0.154 | 2 |
EuCu (mp-639675) | 0.0000 | 0.072 | 2 |
Li3Ca (mp-975929) | 0.0000 | 0.054 | 2 |
Pa3Tc (mp-973853) | 0.0000 | 0.127 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.469 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Cu_pv |
Final Energy/Atom-5.6520 eV |
Corrected Energy-22.6079 eV
-22.6079 eV = -22.6079 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)