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-0.361 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density4.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiP2 |
Band Gap0.583 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 0.002 | 68.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.004 | 145.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.007 | 157.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.009 | 157.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.059 | 63.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.060 | 58.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 0.060 | 158.4 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 0.060 | 312.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.062 | 217.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 0.079 | 293.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.080 | 333.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.090 | 134.1 |
Al2O3 (mp-1143) | <1 1 1> | <1 1 0> | 0.095 | 223.5 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.095 | 108.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.098 | 63.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 0.100 | 293.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.103 | 36.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.106 | 223.5 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 0.111 | 144.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 0.122 | 175.9 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 0.125 | 158.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.130 | 181.4 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 0.131 | 144.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.131 | 326.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.133 | 290.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 0.141 | 221.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.163 | 134.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.172 | 63.1 |
ZnO (mp-2133) | <1 1 1> | <1 1 -1> | 0.172 | 93.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 -1> | 0.172 | 172.1 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.173 | 254.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.173 | 108.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.173 | 63.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 1> | 0.174 | 192.7 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.178 | 133.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.178 | 133.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.179 | 333.2 |
TiO2 (mp-390) | <1 1 1> | <1 1 -1> | 0.188 | 327.5 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 0.191 | 253.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.192 | 254.0 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.194 | 223.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 -1> | 0.195 | 275.3 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.203 | 89.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.207 | 145.1 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.207 | 268.2 |
ZnO (mp-2133) | <1 0 1> | <1 0 -1> | 0.227 | 137.7 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 0.233 | 253.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 0.251 | 254.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.252 | 31.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 0.252 | 103.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
96 | 54 | 26 | 0 | 8 | 0 |
54 | 343 | 70 | 0 | 3 | 0 |
26 | 70 | 357 | 0 | -22 | 0 |
0 | 0 | 0 | 128 | 0 | 13 |
8 | 3 | -22 | 0 | 39 | 0 |
0 | 0 | 0 | 13 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.8 | -1.7 | -0.7 | 0 | -2.7 | 0 |
-1.7 | 3.3 | -0.5 | 0 | -0.2 | 0 |
-0.7 | -0.5 | 3.1 | 0 | 1.9 | 0 |
0 | 0 | 0 | 8.1 | 0 | -3.3 |
-2.7 | -0.2 | 1.9 | 0 | 27.1 | 0 |
0 | 0 | 0 | -3.3 | 0 | 33 |
Shear Modulus GV83 GPa |
Bulk Modulus KV122 GPa |
Shear Modulus GR52 GPa |
Bulk Modulus KR81 GPa |
Shear Modulus GVRH67 GPa |
Bulk Modulus KVRH102 GPa |
Elastic Anisotropy3.49 |
Poisson's Ratio0.23 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
33.69 | 0.00 | -2.58 |
0.00 | 23.12 | 0.00 |
-2.58 | 0.00 | 22.76 |
Dielectric Tensor εij (total) |
||
---|---|---|
33.89 | 0.00 | -2.34 |
0.00 | 28.28 | 0.00 |
-2.34 | 0.00 | 26.22 |
Polycrystalline dielectric constant
εpoly∞
26.53
|
Polycrystalline dielectric constant
εpoly
29.46
|
Refractive Index n5.15 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiAuO2 (mp-996961) | 0.5171 | 0.034 | 3 |
LiAgO2 (mp-996997) | 0.5159 | 0.001 | 3 |
AgAuO2 (mp-996980) | 0.6595 | 0.006 | 3 |
LiSbO2 (mp-755703) | 0.6001 | 0.003 | 3 |
LiAgO2 (mp-996962) | 0.4454 | 0.000 | 3 |
AgO (mp-1065190) | 0.6932 | 0.003 | 2 |
AgO (mp-1066856) | 0.5573 | 0.006 | 2 |
P2Pd (mp-28266) | 0.3855 | 0.000 | 2 |
CuO (mp-1064456) | 0.7317 | 0.001 | 2 |
CuO (mp-704645) | 0.7401 | 0.000 | 2 |
Ge (mp-137) | 0.7007 | 0.149 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv P |
Final Energy/Atom-5.8963 eV |
Corrected Energy-35.3776 eV
-35.3776 eV = -35.3776 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)