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-0.455 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. |
Density7.40 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] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.004 | 94.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.006 | 131.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.007 | 131.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.008 | 197.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.008 | 230.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.012 | 65.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.018 | 164.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.020 | 98.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 0.022 | 171.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 0.024 | 171.6 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 0.024 | 283.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 0.027 | 135.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 0.033 | 135.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.035 | 202.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.036 | 164.8 |
Ge (mp-32) | <1 1 1> | <1 1 0> | 0.044 | 171.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 0.054 | 261.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 0.056 | 229.6 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 0.058 | 324.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.059 | 164.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 0.061 | 243.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.063 | 131.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 0.064 | 157.2 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.065 | 94.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 0.068 | 229.6 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 0.070 | 310.6 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 0.073 | 142.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 0.089 | 324.1 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.113 | 209.6 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 0.121 | 67.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 0.124 | 106.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 0.126 | 249.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 0.127 | 243.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.134 | 67.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 0.137 | 256.6 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 0.138 | 162.1 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.147 | 285.1 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.156 | 98.9 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.158 | 189.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.158 | 94.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 0.159 | 229.6 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.160 | 94.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 0.162 | 157.2 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 0.173 | 284.9 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 0.177 | 135.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.179 | 65.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 0.181 | 261.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 0.183 | 178.1 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.184 | 171.6 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 0.185 | 202.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
194 | 117 | 124 | 0 | 0 | 0 |
117 | 196 | 102 | 0 | 0 | 0 |
124 | 102 | 175 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 65 | 0 |
0 | 0 | 0 | 0 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.9 | -3.6 | -5.7 | 0 | 0 | 0 |
-3.6 | 8.5 | -2.4 | 0 | 0 | 0 |
-5.7 | -2.4 | 11.1 | 0 | 0 | 0 |
0 | 0 | 0 | 114.2 | 0 | 0 |
0 | 0 | 0 | 0 | 15.4 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Shear Modulus GV45 GPa |
Bulk Modulus KV139 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR138 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH138 GPa |
Elastic Anisotropy3.93 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.7022 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.6797 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.7042 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.6509 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.4421 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.6232 | 0.106 | 4 |
PrAu (mp-999306) | 0.1732 | 0.006 | 2 |
CeAu (mp-1018087) | 0.1085 | 0.028 | 2 |
YAu (mp-1066254) | 0.1965 | 0.000 | 2 |
NdAu (mp-999338) | 0.1647 | 0.004 | 2 |
HfNi (mp-1018056) | 0.0960 | 0.000 | 2 |
Si (mp-1001113) | 0.5708 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Ni_pv |
Final Energy/Atom-7.6187 eV |
Corrected Energy-30.4750 eV
-30.4750 eV = -30.4750 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)