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-0.541 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density6.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl3Ni2 + 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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) | <1 0 0> | <0 0 1> | 96.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 233.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 290.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 322.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 181.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 209.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 258.0 |
C (mp-48) | <1 1 0> | <1 0 0> | 233.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 247.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 225.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 242.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 370.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 225.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 225.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 290.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 225.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 290.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 112.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 338.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 242.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 274.1 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 247.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 241.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 290.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 247.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 161.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 80.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 252.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 84.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 290.2 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 303.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 209.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 145.1 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 292.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 175.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 290.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 64.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 241.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 241.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 175.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 209.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 233.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
231 | 74 | 87 | 0 | 0 | 0 |
74 | 231 | 87 | 0 | 0 | 0 |
87 | 87 | 215 | 0 | 0 | 0 |
0 | 0 | 0 | 92 | 0 | 0 |
0 | 0 | 0 | 0 | 92 | 0 |
0 | 0 | 0 | 0 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -1 | -1.7 | 0 | 0 | 0 |
-1 | 5.3 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 10.9 | 0 | 0 |
0 | 0 | 0 | 0 | 10.9 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Shear Modulus GV81 GPa |
Bulk Modulus KV130 GPa |
Shear Modulus GR80 GPa |
Bulk Modulus KR130 GPa |
Shear Modulus GVRH80 GPa |
Bulk Modulus KVRH130 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeAl2Pd5 (mp-1025445) | 0.3050 | 0.000 | 3 |
ZrAl5Ni2 (mp-30183) | 0.0635 | 0.000 | 3 |
NpAl2Pd5 (mp-569227) | 0.2992 | 0.000 | 3 |
UAl2Pd5 (mp-569698) | 0.2887 | 0.016 | 3 |
PuAl2Pd5 (mp-1091385) | 0.3260 | 0.227 | 3 |
Ga3Pt5 (mp-30663) | 0.6047 | 0.002 | 2 |
In3Pd5 (mp-22146) | 0.6772 | 0.000 | 2 |
GaPt3 (mp-862621) | 0.6654 | 0.000 | 2 |
Mn3Pd5 (mp-1078895) | 0.6836 | 0.000 | 2 |
Al3Ni5 (mp-16514) | 0.6848 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Al Ni_pv |
Final Energy/Atom-5.5721 eV |
Corrected Energy-44.5770 eV
-44.5770 eV = -44.5770 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)