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-0.363 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density9.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2W |
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 MauguinC2/m [12] |
Hall-C 2y |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.020 | 216.1 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.024 | 220.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 0.025 | 233.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 0.033 | 233.7 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.035 | 216.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.042 | 217.1 |
Ge (mp-32) | <1 1 0> | <1 0 -1> | 0.043 | 233.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 -1> | 0.066 | 129.8 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.077 | 135.7 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.080 | 216.1 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.081 | 168.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.082 | 190.0 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 0.096 | 233.7 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 0.103 | 271.4 |
Ga2O3 (mp-886) | <1 1 1> | <0 1 0> | 0.107 | 168.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.108 | 216.1 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.113 | 285.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 -1> | 0.115 | 259.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.116 | 217.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.126 | 336.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 -1> | 0.133 | 285.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.135 | 224.2 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 0.158 | 280.2 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.161 | 121.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 0.162 | 220.9 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 0.163 | 135.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.166 | 336.1 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 0.169 | 182.9 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 0.179 | 259.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.190 | 280.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.215 | 216.1 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.226 | 224.2 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.230 | 312.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.231 | 325.7 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.245 | 325.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.249 | 135.7 |
NaCl (mp-22862) | <1 1 1> | <1 0 1> | 0.266 | 220.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 0.266 | 142.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.269 | 168.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.270 | 244.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 -1> | 0.278 | 129.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.295 | 192.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.297 | 336.1 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.298 | 240.1 |
GaTe (mp-542812) | <1 0 -1> | <1 0 1> | 0.302 | 309.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.304 | 48.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 0.309 | 280.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.315 | 144.0 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 0.318 | 259.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.321 | 96.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
381 | 74 | 154 | 0 | -11 | 0 |
74 | 309 | 104 | 0 | 18 | 0 |
154 | 104 | 370 | 0 | -13 | 0 |
0 | 0 | 0 | 63 | 0 | 18 |
-11 | 18 | -13 | 0 | 146 | 0 |
0 | 0 | 0 | 18 | 0 | 149 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | -0.4 | -1.2 | 0 | 0.2 | 0 |
-0.4 | 3.7 | -0.9 | 0 | -0.6 | 0 |
-1.2 | -0.9 | 3.5 | 0 | 0.3 | 0 |
0 | 0 | 0 | 16.5 | 0 | -2 |
0.2 | -0.6 | 0.3 | 0 | 7 | 0 |
0 | 0 | 0 | -2 | 0 | 7 |
Shear Modulus GV120 GPa |
Bulk Modulus KV192 GPa |
Shear Modulus GR105 GPa |
Bulk Modulus KR187 GPa |
Shear Modulus GVRH113 GPa |
Bulk Modulus KVRH189 GPa |
Elastic Anisotropy0.73 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbPSe (mp-7524) | 0.5886 | 0.061 | 3 |
CeAgP2 (mp-675111) | 0.6376 | 0.222 | 3 |
CeCu4Sn (mp-655580) | 0.5573 | 0.291 | 3 |
Ba(NaSi2)2 (mp-752573) | 0.6304 | 0.000 | 3 |
BaCaSn3 (mp-583645) | 0.6324 | 0.000 | 3 |
CrP2 (mp-7291) | 0.1999 | 0.000 | 2 |
Si2Os (mp-1072645) | 0.3859 | 0.031 | 2 |
VP2 (mp-9923) | 0.2941 | 0.000 | 2 |
As2W (mp-1077179) | 0.3385 | 0.003 | 2 |
MoAs2 (mp-1337) | 0.3251 | 0.000 | 2 |
Rb (mp-640416) | 0.7214 | 0.057 | 1 |
Hg (mp-1077098) | 0.6700 | 0.020 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P W_pv |
Final Energy/Atom-8.2909 eV |
Corrected Energy-49.7455 eV
-49.7455 eV = -49.7455 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)