Final Magnetic Moment2.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.127 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. |
Density5.58 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|---|
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.000 | 108.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.000 | 94.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.001 | 121.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.001 | 247.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.005 | 247.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.006 | 256.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.009 | 94.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.017 | 94.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.018 | 162.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.023 | 283.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.026 | 162.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.028 | 216.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.037 | 256.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.037 | 256.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.038 | 283.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.046 | 175.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.059 | 162.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.066 | 270.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.071 | 216.2 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.071 | 337.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.074 | 256.7 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 0.077 | 283.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.080 | 175.7 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.096 | 216.2 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.097 | 216.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.101 | 216.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.101 | 202.7 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.110 | 216.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.111 | 162.1 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.114 | 216.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.116 | 244.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.117 | 364.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.118 | 216.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.121 | 202.7 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.127 | 175.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.130 | 310.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.130 | 283.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.141 | 202.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.142 | 243.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.157 | 216.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.159 | 364.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.162 | 162.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.163 | 94.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.167 | 337.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.167 | 283.8 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.170 | 324.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.171 | 364.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.175 | 216.2 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.179 | 364.8 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.183 | 337.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
64 | 21 | 7 | 0 | 0 | 0 |
21 | 64 | 7 | -0 | 0 | 0 |
7 | 7 | 5 | 0 | 0 | 0 |
0 | -0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.9 | -4.1 | -19.7 | -0.7 | 0 | 0 |
-4.1 | 18.9 | -19.7 | 0.7 | 0 | 0 |
-19.7 | -19.7 | 254.7 | 0 | 0 | 0 |
-0.7 | 0.7 | 0 | 1415.3 | 0 | 0 |
0 | 0 | 0 | 0 | 1415.3 | -1.4 |
0 | 0 | 0 | 0 | -1.4 | 46.1 |
Shear Modulus GV11 GPa |
Bulk Modulus KV22 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy35.97 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.1425 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.1954 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.2375 | 0.022 | 3 |
Li2UBr6 (mp-531472) | 0.1364 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.2146 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.6363 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6330 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.6517 | 0.077 | 4 |
NaLa6OsI12 (mp-569905) | 0.5309 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.6509 | 0.000 | 4 |
Tb2C (mp-692) | 0.0385 | 0.000 | 2 |
CoCl2 (mp-23240) | 0.0245 | 0.002 | 2 |
VI2 (mp-1018138) | 0.0338 | 0.000 | 2 |
Ho2C (mp-1640) | 0.0660 | 0.000 | 2 |
Dy2C (mp-12574) | 0.0525 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv I |
Final Energy/Atom-3.0695 eV |
Corrected Energy-9.2086 eV
-9.2086 eV = -9.2086 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)