Final Magnetic Moment0.006 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-0.263 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. |
Density8.26 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.004 | 272.4 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 0.006 | 184.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.009 | 102.8 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.010 | 116.1 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.012 | 116.1 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.013 | 272.4 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 0.015 | 116.1 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.016 | 274.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.020 | 102.8 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 0.023 | 203.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 0.025 | 246.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.029 | 68.1 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 0.031 | 261.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.032 | 272.4 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.036 | 87.1 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.036 | 272.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.046 | 224.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.047 | 308.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.048 | 272.4 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.053 | 295.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.057 | 179.7 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 0.058 | 331.6 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 0.059 | 287.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.060 | 239.9 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.063 | 290.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.063 | 164.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 0.063 | 184.2 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.065 | 58.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.067 | 171.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 0.069 | 110.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 0.070 | 82.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.072 | 308.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.078 | 87.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.078 | 290.3 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.084 | 328.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 0.089 | 294.8 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.091 | 123.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 0.092 | 82.2 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.092 | 123.3 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 0.094 | 232.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.098 | 328.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.099 | 87.1 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 1> | 0.103 | 287.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.106 | 205.6 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 0.106 | 116.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.111 | 123.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 0.111 | 257.9 |
TeO2 (mp-2125) | <1 1 1> | <1 0 1> | 0.112 | 205.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 0.115 | 328.9 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 0.117 | 232.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
300 | 179 | 198 | 0 | 0 | 0 |
179 | 321 | 169 | 0 | 0 | 0 |
198 | 169 | 310 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 96 | 0 |
0 | 0 | 0 | 0 | 0 | 131 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.6 | -2 | -3.1 | 0 | 0 | 0 |
-2 | 5 | -1.4 | 0 | 0 | 0 |
-3.1 | -1.4 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 14.1 | 0 | 0 |
0 | 0 | 0 | 0 | 10.4 | 0 |
0 | 0 | 0 | 0 | 0 | 7.6 |
Shear Modulus GV85 GPa |
Bulk Modulus KV225 GPa |
Shear Modulus GR78 GPa |
Bulk Modulus KR225 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH225 GPa |
Elastic Anisotropy0.49 |
Poisson's Ratio0.34 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv B |
Final Energy/Atom-6.2678 eV |
Corrected Energy-100.2848 eV
-100.2848 eV = -100.2848 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)