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-2.878 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. |
Density4.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.400 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
Al (mp-134) | <1 0 0> | <0 0 1> | 0.000 | 81.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.001 | 326.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.001 | 40.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.008 | 81.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.010 | 285.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.012 | 292.2 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.013 | 243.5 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.020 | 194.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.022 | 263.0 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.022 | 186.0 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 0.027 | 277.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.027 | 146.1 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.028 | 318.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.029 | 166.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.032 | 186.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.037 | 345.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 0.038 | 97.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.039 | 186.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.040 | 132.8 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.041 | 150.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.042 | 292.2 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 0.043 | 75.1 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.043 | 292.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.044 | 132.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.045 | 292.2 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.053 | 225.4 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 0.053 | 243.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.054 | 163.3 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.056 | 292.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.062 | 97.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.063 | 166.4 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.065 | 97.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.069 | 225.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.075 | 106.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 0.077 | 146.1 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 0.081 | 263.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.082 | 106.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.082 | 132.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.085 | 204.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.086 | 159.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 0.090 | 243.5 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 0.090 | 243.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.092 | 285.8 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.098 | 132.8 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.099 | 163.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 0.100 | 48.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.102 | 239.1 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 0.103 | 204.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.103 | 163.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.106 | 150.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
62 | 27 | 27 | 0 | 0 | 0 |
27 | 46 | 33 | 0 | 0 | 0 |
27 | 33 | 46 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.8 | -7.8 | -7.8 | 0 | 0 | 0 |
-7.8 | 48.1 | -30 | 0 | 0 | 0 |
-7.8 | -30 | 48.1 | 0 | 0 | 0 |
0 | 0 | 0 | 28.1 | 0 | 0 |
0 | 0 | 0 | 0 | 79 | 0 |
0 | 0 | 0 | 0 | 0 | 79 |
Shear Modulus GV17 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy1.76 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiVO4 (mp-690490) | 0.0432 | 0.033 | 3 |
NbCrO4 (mp-690470) | 0.1086 | 0.027 | 3 |
LiV2F6 (mp-559701) | 0.0902 | 0.000 | 3 |
Ga2TeO6 (mp-28931) | 0.0931 | 0.000 | 3 |
TaAlO4 (mp-675172) | 0.1180 | 0.068 | 3 |
Ta2CrNO5 (mp-782717) | 0.2066 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2112 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2319 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.2257 | 0.077 | 4 |
Ta2CrNO5 (mp-849504) | 0.1965 | 0.065 | 4 |
PbCl2 (mp-862871) | 0.0453 | 0.000 | 2 |
TiO2 (mp-2657) | 0.0688 | 0.037 | 2 |
TiO2 (mvc-6590) | 0.0646 | 0.037 | 2 |
RhCl2 (mp-867259) | 0.0204 | 0.192 | 2 |
MgF2 (mp-1249) | 0.0655 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Cl |
Final Energy/Atom-4.2276 eV |
Corrected Energy-27.8215 eV
Uncorrected energy = -25.3655 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Corrected energy = -27.8215 eV
|
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)