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-0.653 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. |
Density8.47 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 0.001 | 191.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.008 | 238.9 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.011 | 96.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.025 | 231.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.026 | 289.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 0.030 | 267.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 0.030 | 289.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 0.034 | 148.8 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.038 | 192.5 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.042 | 240.6 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 0.050 | 297.7 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.051 | 57.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.052 | 192.5 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 0.054 | 282.8 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.066 | 238.9 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 0.068 | 173.5 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 0.079 | 178.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 0.081 | 267.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.086 | 57.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.089 | 247.7 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 0.096 | 267.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.098 | 223.2 |
TeO2 (mp-2125) | <1 1 1> | <0 1 0> | 0.099 | 104.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 0.100 | 282.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 0.119 | 327.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.125 | 320.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 0.132 | 119.1 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.137 | 173.5 |
NaCl (mp-22862) | <1 0 0> | <0 1 1> | 0.137 | 191.9 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 0.138 | 178.6 |
ZnTe (mp-2176) | <1 1 1> | <0 1 0> | 0.138 | 327.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 0.147 | 179.2 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 0.147 | 133.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.160 | 106.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.166 | 247.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.170 | 176.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.173 | 144.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.178 | 173.5 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 0.181 | 191.9 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.182 | 173.5 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 0.184 | 267.9 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 0.187 | 104.2 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 0.192 | 173.5 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.197 | 176.9 |
CaCO3 (mp-3953) | <1 1 0> | <0 1 0> | 0.208 | 148.8 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 0.209 | 119.5 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.226 | 163.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 0.233 | 173.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.236 | 141.5 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.237 | 59.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
206 | 117 | 127 | 0 | 0 | 0 |
117 | 216 | 95 | 0 | 0 | 0 |
127 | 95 | 145 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 65 | 0 |
0 | 0 | 0 | 0 | 0 | 65 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.3 | -2.5 | -8.2 | 0 | 0 | 0 |
-2.5 | 7 | -2.4 | 0 | 0 | 0 |
-8.2 | -2.4 | 15.6 | 0 | 0 | 0 |
0 | 0 | 0 | 127.7 | 0 | 0 |
0 | 0 | 0 | 0 | 15.3 | 0 |
0 | 0 | 0 | 0 | 0 | 15.3 |
Shear Modulus GV43 GPa |
Bulk Modulus KV138 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR130 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH134 GPa |
Elastic Anisotropy4.57 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.7163 | 0.000 | 3 |
Hf(FeSi)2 (mp-504741) | 0.6896 | 0.024 | 3 |
Zr2CoP (mp-29152) | 0.7134 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.6925 | 0.000 | 3 |
Sc(FeSi)2 (mp-505554) | 0.6629 | 0.000 | 3 |
SrCa2In2Ge (mp-619206) | 0.6877 | 0.106 | 4 |
TmAu (mp-1017507) | 0.2633 | 0.000 | 2 |
HfPd (mp-1007692) | 0.0757 | 0.000 | 2 |
ZrPt (mp-1065995) | 0.2361 | 0.000 | 2 |
HfPt (mp-1007691) | 0.2176 | 0.000 | 2 |
TiNi (mp-1067248) | 0.2173 | 0.002 | 2 |
Si (mp-1001113) | 0.5402 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Pd |
Final Energy/Atom-7.5155 eV |
Corrected Energy-30.0621 eV
-30.0621 eV = -30.0621 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)