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-0.119 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. |
Density14.05 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 ClassificationTI*
|
SubclassificationSEBR†
|
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> | 134.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 223.5 |
C (mp-48) | <1 1 1> | <1 0 1> | 204.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 204.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 122.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 212.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 190.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 157.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 196.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 157.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 190.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 196.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 268.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 227.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 324.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 275.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 145.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 118.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 234.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 145.3 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 196.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 234.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 111.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 118.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 279.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 279.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 222.5 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 268.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 178.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 178.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 245.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 227.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 324.1 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 278.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 190.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 167.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 157.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 275.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 89.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 190.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 178.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 245.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 268.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 145.3 |
BN (mp-984) | <1 0 0> | <1 1 0> | 278.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 279.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 145.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
169 | 63 | 85 | 0 | 0 | 0 |
63 | 169 | 85 | 0 | 0 | 0 |
85 | 85 | 107 | 0 | 0 | 0 |
0 | 0 | 0 | 93 | 0 | 0 |
0 | 0 | 0 | 0 | 93 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.8 | 0.4 | -8.2 | 0 | 0 | 0 |
0.4 | 9.8 | -8.2 | 0 | 0 | 0 |
-8.2 | -8.2 | 22.3 | 0 | 0 | 0 |
0 | 0 | 0 | 10.7 | 0 | 0 |
0 | 0 | 0 | 0 | 10.7 | 0 |
0 | 0 | 0 | 0 | 0 | 28.6 |
Shear Modulus GV58 GPa |
Bulk Modulus KV101 GPa |
Shear Modulus GR39 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH99 GPa |
Elastic Anisotropy2.47 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuGe (mp-676117) | 0.5307 | 0.008 | 3 |
YHfMg6 (mp-1022697) | 0.3135 | 0.094 | 3 |
FeSnRh2 (mp-1018062) | 0.5120 | 0.000 | 3 |
MnGaNi2 (mp-601285) | 0.6208 | 0.000 | 3 |
LaH3 (mp-973064) | 0.0806 | 0.003 | 2 |
PrH3 (mp-981547) | 0.0594 | 0.000 | 2 |
YbOs3 (mp-980192) | 0.0310 | 0.634 | 2 |
Tm3V (mp-971833) | 0.0662 | 0.449 | 2 |
TiRh (mp-2583) | 0.0729 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Hg |
Final Energy/Atom-6.8582 eV |
Corrected Energy-20.5746 eV
-20.5746 eV = -20.5746 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)