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-0.561 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density16.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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> | <1 0 1> | 136.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 166.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 269.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 283.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 166.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 77.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 133.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 346.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 64.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 220.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 44.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 243.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 94.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 312.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 157.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 283.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 282.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 157.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 220.7 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 133.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 64.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 320.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 64.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 89.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 68.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 166.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 179.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 220.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 166.9 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 306.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 89.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 166.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 115.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 64.2 |
C (mp-48) | <1 1 0> | <1 1 0> | 133.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 89.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 269.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 102.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 306.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 189.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 115.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 64.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 252.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 218.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 133.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 128.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 128.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 115.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 312.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
174 | 186 | 125 | 0 | 0 | 0 |
186 | 174 | 125 | 0 | 0 | 0 |
125 | 125 | 281 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 110 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-40.9 | 44.9 | -1.8 | 0 | 0 | 0 |
44.9 | -40.9 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 5.2 | 0 | 0 | 0 |
0 | 0 | 0 | 17.1 | 0 | 0 |
0 | 0 | 0 | 0 | 17.1 | 0 |
0 | 0 | 0 | 0 | 0 | 9.1 |
Shear Modulus GV58 GPa |
Bulk Modulus KV166 GPa |
Shear Modulus GR-44 GPa |
Bulk Modulus KR165 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH166 GPa |
Elastic Anisotropy-11.64 |
Poisson's Ratio0.48 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.2061 | 0.286 | 3 |
ErAg2 (mp-30339) | 0.0615 | 0.000 | 2 |
TmAg2 (mp-30359) | 0.0587 | 0.000 | 2 |
RbBi (mp-1066029) | 0.0398 | 0.286 | 2 |
SmBi (mp-1059552) | 0.0255 | 0.197 | 2 |
LuAg2 (mp-1018131) | 0.0323 | 0.000 | 2 |
Si (mp-1056579) | 0.2630 | 0.486 | 1 |
Sc (mp-601273) | 0.2417 | 0.128 | 1 |
Pa (mp-62) | 0.1091 | 0.027 | 1 |
Pr (mp-1056311) | 0.3163 | 0.086 | 1 |
Sn (mp-55) | 0.2027 | 0.063 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Au |
Final Energy/Atom-6.0624 eV |
Corrected Energy-18.1871 eV
-18.1871 eV = -18.1871 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)