Final Magnetic Moment0.012 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-0.514 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. |
Density6.72 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 MauguinP31m [162] |
Hall-P 3 2 |
Point Group3m |
Crystal Systemtrigonal |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.005 | 59.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.005 | 178.4 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.036 | 274.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.053 | 138.8 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.054 | 178.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.054 | 257.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 0.055 | 318.5 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.056 | 182.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.059 | 138.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.065 | 124.7 |
Al2O3 (mp-1143) | <1 1 0> | <1 1 0> | 0.065 | 109.6 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.066 | 63.3 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.069 | 19.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.074 | 168.8 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.079 | 144.8 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 1> | 0.093 | 289.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.112 | 274.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.114 | 232.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.118 | 158.6 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.127 | 316.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 0.136 | 260.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.156 | 168.8 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.163 | 274.3 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 0.165 | 332.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.168 | 257.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 1> | 0.172 | 166.3 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.181 | 109.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.189 | 232.1 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.192 | 277.6 |
Cu (mp-30) | <1 1 1> | <1 0 1> | 0.199 | 202.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.203 | 189.9 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.208 | 207.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.215 | 189.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.229 | 291.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.234 | 168.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.235 | 99.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.246 | 211.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.252 | 182.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.264 | 79.3 |
C (mp-48) | <0 0 1> | <1 0 1> | 0.265 | 202.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.271 | 138.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.271 | 207.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.282 | 257.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 0.283 | 289.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 0.287 | 166.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.296 | 253.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.308 | 232.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.316 | 146.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.316 | 168.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.322 | 99.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
467 | 156 | 227 | 0 | -13 | 0 |
156 | 467 | 227 | 0 | 13 | 0 |
227 | 227 | 411 | 0 | 0 | 0 |
0 | 0 | 0 | 159 | 0 | 13 |
-13 | 13 | 0 | 0 | 159 | 0 |
0 | 0 | 0 | 13 | 0 | 156 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -0.3 | -1.5 | 0 | 0.3 | 0 |
-0.3 | 3 | -1.5 | 0 | -0.3 | 0 |
-1.5 | -1.5 | 4.1 | 0 | 0 | 0 |
0 | 0 | 0 | 6.3 | 0 | -0.5 |
0.3 | -0.3 | 0 | 0 | 6.3 | 0 |
0 | 0 | 0 | -0.5 | 0 | 6.5 |
Shear Modulus GV144 GPa |
Bulk Modulus KV285 GPa |
Shear Modulus GR136 GPa |
Bulk Modulus KR285 GPa |
Shear Modulus GVRH140 GPa |
Bulk Modulus KVRH285 GPa |
Elastic Anisotropy0.29 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UCl6 (mp-676749) | 0.0853 | 0.000 | 3 |
Li2NbF6 (mp-9752) | 0.1072 | 0.030 | 3 |
Li2ZrF6 (mp-4002) | 0.0532 | 0.000 | 3 |
Sr2CaI6 (mp-754710) | 0.2080 | 0.041 | 3 |
UV2O6 (mp-25121) | 0.1951 | 0.095 | 3 |
LiGaPdF6 (mp-9245) | 0.4427 | 0.076 | 4 |
LiV2OF5 (mp-765048) | 0.4321 | 0.176 | 4 |
Li2NbOF5 (mp-756639) | 0.4281 | 0.010 | 4 |
LiMnFeF6 (mp-566418) | 0.4046 | 0.000 | 4 |
LiTiMnF6 (mp-556715) | 0.4049 | 0.027 | 4 |
Fe2N (mp-684744) | 0.1853 | 0.150 | 2 |
W2C (mp-567397) | 0.1667 | 0.083 | 2 |
Fe2N (mp-248) | 0.1021 | 0.059 | 2 |
Nb2N (mp-1079585) | 0.1627 | 0.000 | 2 |
Ta2N (mp-1079438) | 0.1678 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv N |
Final Energy/Atom-9.6000 eV |
Corrected Energy-86.3998 eV
-86.3998 eV = -86.3998 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)