Final Magnetic Moment0.190 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-0.369 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density7.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZr5Sn3 + Zr |
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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 63.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.001 | 271.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.003 | 159.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.005 | 180.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.008 | 31.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.008 | 287.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.010 | 165.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.010 | 287.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.022 | 63.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.026 | 63.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.031 | 316.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.032 | 271.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.034 | 135.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.034 | 95.8 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.041 | 221.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.043 | 221.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.065 | 165.9 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.076 | 90.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.084 | 63.9 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.089 | 316.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.091 | 223.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.094 | 221.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.096 | 271.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.100 | 165.9 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.107 | 221.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.108 | 159.7 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.118 | 221.3 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.124 | 221.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.127 | 180.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.127 | 159.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.134 | 287.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.155 | 287.4 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.156 | 255.5 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.156 | 223.6 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.163 | 55.3 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.167 | 45.2 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.170 | 159.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.175 | 271.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.179 | 31.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.194 | 255.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.196 | 255.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.211 | 191.6 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.217 | 316.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.224 | 331.9 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.231 | 255.5 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.236 | 255.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.247 | 319.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.248 | 45.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.248 | 95.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.266 | 31.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
186 | 61 | 61 | 0 | 0 | 0 |
61 | 186 | 61 | 0 | 0 | 0 |
61 | 61 | 186 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -1.6 | -1.6 | 0 | 0 | 0 |
-1.6 | 6.4 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 6.4 | 0 | 0 | 0 |
0 | 0 | 0 | 34.3 | 0 | 0 |
0 | 0 | 0 | 0 | 34.3 | 0 |
0 | 0 | 0 | 0 | 0 | 34.3 |
Shear Modulus GV43 GPa |
Bulk Modulus KV103 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR103 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH103 GPa |
Elastic Anisotropy0.74 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb3Pt (mp-2663) | 0.0000 | 0.000 | 2 |
Ti3Hg (mp-2354) | 0.0000 | 0.000 | 2 |
Nb3Os (mp-1932) | 0.0000 | 0.000 | 2 |
Zr3Au (mp-11263) | 0.0000 | 0.000 | 2 |
SnMo3 (mp-30788) | 0.0000 | 0.048 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.085 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Sn_d |
Final Energy/Atom-7.7781 eV |
Corrected Energy-62.2247 eV
-62.2247 eV = -62.2247 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)