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 OrderingNon-magnetic |
Formation Energy / Atom-0.679 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density4.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiS2 |
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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 0.001 | 129.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.004 | 161.0 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.005 | 279.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 0.005 | 88.2 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.006 | 161.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 0.007 | 129.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.007 | 129.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 0.009 | 281.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.010 | 60.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 0.010 | 161.0 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.011 | 161.0 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 0.011 | 80.5 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.012 | 80.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 0.012 | 264.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 0.013 | 176.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 0.014 | 205.1 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.015 | 181.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 0.015 | 129.1 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 0.016 | 215.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.017 | 129.1 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.017 | 88.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 0.017 | 141.1 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.018 | 281.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.021 | 140.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.022 | 87.4 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 0.022 | 133.8 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.024 | 88.2 |
ZnO (mp-2133) | <0 0 1> | <1 1 -1> | 0.024 | 93.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 0.024 | 280.1 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 0.025 | 229.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.026 | 80.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.028 | 181.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 0.029 | 129.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.029 | 116.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.029 | 145.7 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 0.030 | 172.1 |
TiO2 (mp-390) | <1 1 1> | <1 0 1> | 0.031 | 215.1 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.031 | 88.2 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.032 | 172.1 |
Al (mp-134) | <1 1 1> | <1 1 -1> | 0.032 | 280.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.034 | 194.0 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 0.034 | 116.6 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.035 | 88.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 0.035 | 201.2 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.036 | 129.1 |
ZnO (mp-2133) | <1 1 1> | <0 1 1> | 0.036 | 160.5 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.038 | 233.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.039 | 29.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.039 | 161.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.040 | 145.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
174 | 7 | 30 | 0 | 63 | 0 |
7 | 160 | 5 | 0 | -2 | 0 |
30 | 5 | 10 | 0 | 11 | 0 |
0 | 0 | 0 | 14 | 0 | 24 |
63 | -2 | 11 | 0 | 26 | 0 |
0 | 0 | 0 | 24 | 0 | 67 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
48.3 | -2.4 | -33.8 | 0 | -101.4 | 0 |
-2.4 | 6.6 | -4.9 | 0 | 8.2 | 0 |
-33.8 | -4.9 | 202.4 | 0 | -2.8 | 0 |
0 | 0 | 0 | 213.1 | 0 | -78.1 |
-101.4 | 8.2 | -2.8 | 0 | 281.1 | 0 |
0 | 0 | 0 | -78.1 | 0 | 43.6 |
Shear Modulus GV42 GPa |
Bulk Modulus KV48 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy41.25 |
Poisson's Ratio0.16 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCoOF2 (mp-850916) | 0.7373 | 0.102 | 4 |
LiMnOF2 (mp-766924) | 0.7206 | 0.096 | 4 |
Cr3N2 (mp-1014444) | 0.7084 | 0.135 | 2 |
LiP5 (mp-32760) | 0.7377 | 0.097 | 2 |
Ca(MnS2)2 (mvc-36) | 0.6574 | 0.158 | 3 |
Ca(NiO2)2 (mvc-14963) | 0.6798 | 0.068 | 3 |
CaMn2O4 (mvc-11565) | 0.6701 | 0.042 | 3 |
Ca(CoO2)2 (mvc-11566) | 0.6831 | 0.112 | 3 |
Ba2Na2O3 (mp-752689) | 0.6081 | 0.087 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points112 |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv S |
Final Energy/Atom-4.9139 eV |
Corrected Energy-32.1375 eV
-32.1375 eV = -29.4836 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)