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-0.432 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. |
Density6.06 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 TypeLine
|
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] |
---|---|---|---|---|
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.005 | 156.7 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 0.005 | 90.5 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 0.007 | 294.4 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 1> | 0.013 | 260.4 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.014 | 177.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.014 | 59.0 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.016 | 90.5 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 0.017 | 265.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.017 | 156.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.020 | 203.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.021 | 45.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.023 | 158.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.023 | 158.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 0.026 | 271.5 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.027 | 216.1 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 0.033 | 117.5 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.034 | 78.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.037 | 156.7 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.041 | 90.5 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.043 | 90.5 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.043 | 158.5 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.044 | 156.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.045 | 90.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 0.047 | 88.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.048 | 118.1 |
C (mp-48) | <1 1 1> | <0 1 0> | 0.053 | 236.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 1> | 0.061 | 216.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 0.063 | 186.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.063 | 135.9 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 0.064 | 245.2 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.065 | 45.3 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.070 | 147.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.070 | 196.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 0.075 | 249.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 0.075 | 324.7 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.077 | 206.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 0.078 | 111.6 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 0.079 | 236.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.079 | 156.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 0.082 | 206.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.097 | 113.2 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 0.098 | 226.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.099 | 156.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.103 | 113.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 0.104 | 265.7 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.104 | 206.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.110 | 90.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.111 | 181.0 |
Au (mp-81) | <1 1 0> | <0 1 1> | 0.112 | 74.4 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 0.114 | 226.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
105 | 56 | 73 | 0 | 0 | 0 |
56 | 104 | 71 | 0 | 0 | 0 |
73 | 71 | 101 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.1 | -1.6 | -12.5 | 0 | 0 | 0 |
-1.6 | 18.7 | -11.9 | 0 | 0 | 0 |
-12.5 | -11.9 | 27.2 | 0 | 0 | 0 |
0 | 0 | 0 | 35.8 | 0 | 0 |
0 | 0 | 0 | 0 | 27.8 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Shear Modulus GV26 GPa |
Bulk Modulus KV79 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR78 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH78 GPa |
Elastic Anisotropy0.70 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.6292 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.5729 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.6034 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.5771 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.2607 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.5302 | 0.106 | 4 |
TmNi (mp-11525) | 0.1539 | 0.000 | 2 |
ErNi (mp-567314) | 0.0835 | 0.000 | 2 |
BaAg (mp-11840) | 0.1290 | 0.000 | 2 |
HoNi (mp-11871) | 0.1546 | 0.000 | 2 |
DyNi (mp-2738) | 0.1613 | 0.000 | 2 |
Si (mp-1001113) | 0.7459 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Ni_pv |
Final Energy/Atom-6.5551 eV |
Corrected Energy-52.4408 eV
-52.4408 eV = -52.4408 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)