Final Magnetic Moment0.004 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-0.255 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. |
Density11.31 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.000 | 269.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.002 | 199.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.005 | 199.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.006 | 62.3 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.007 | 199.8 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 0.015 | 72.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.020 | 269.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.022 | 199.8 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.027 | 269.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.045 | 199.8 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.046 | 276.9 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.047 | 270.2 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.048 | 269.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.050 | 159.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.051 | 62.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.056 | 269.8 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.059 | 311.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.066 | 228.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.069 | 228.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.070 | 239.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.078 | 319.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.079 | 62.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.080 | 62.3 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.080 | 269.8 |
MgF2 (mp-1249) | <0 0 1> | <1 1 1> | 0.081 | 289.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.086 | 199.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.105 | 269.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.107 | 228.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.111 | 276.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.114 | 269.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.133 | 279.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 0.142 | 289.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.144 | 315.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.148 | 159.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.154 | 279.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.165 | 166.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.166 | 228.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.171 | 62.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.175 | 62.3 |
MgF2 (mp-1249) | <1 0 1> | <1 1 1> | 0.178 | 289.0 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.184 | 138.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.188 | 269.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.197 | 207.6 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.207 | 332.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.210 | 103.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.210 | 199.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.221 | 145.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.222 | 279.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.226 | 269.8 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.228 | 315.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
266 | 193 | 133 | 0 | 0 | 0 |
193 | 266 | 133 | 0 | 0 | 0 |
133 | 133 | 286 | 0 | 0 | 0 |
0 | 0 | 0 | 62 | 0 | 0 |
0 | 0 | 0 | 0 | 62 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.4 | -5.4 | -1.4 | 0 | 0 | 0 |
-5.4 | 8.4 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 4.8 | 0 | 0 | 0 |
0 | 0 | 0 | 16.1 | 0 | 0 |
0 | 0 | 0 | 0 | 16.1 | 0 |
0 | 0 | 0 | 0 | 0 | 27.5 |
Shear Modulus GV56 GPa |
Bulk Modulus KV193 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR192 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH192 GPa |
Elastic Anisotropy0.57 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdMgNi4 (mp-11194) | 0.2032 | 0.000 | 3 |
YbNi4Au (mp-1024977) | 0.2073 | 0.040 | 3 |
Zr2Fe3Ge (mp-21040) | 0.1559 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.1874 | 0.099 | 3 |
Ta2V3Si (mp-1095672) | 0.1808 | 0.000 | 3 |
ZrMn2 (mp-1014) | 0.0462 | 0.017 | 2 |
HfAl2 (mp-12657) | 0.0204 | 0.000 | 2 |
ZrAl2 (mp-2772) | 0.0334 | 0.000 | 2 |
ZrMn2 (mp-571459) | 0.0397 | 0.017 | 2 |
HfTc2 (mp-1095669) | 0.0507 | 0.000 | 2 |
Co (mp-1072089) | 0.2073 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Mn_pv |
Final Energy/Atom-9.6818 eV |
Corrected Energy-116.1822 eV
-116.1822 eV = -116.1822 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)