Final Magnetic Moment6.178 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-0.165 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. |
Density7.42 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 MauguinP6322 [182] |
HallP 6c 2c |
Point Group622 |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
C (mp-48) | <1 0 1> | <1 1 0> | 0.006 | 139.5 |
NaCl (mp-22862) | <1 0 0> | <1 1 1> | 0.006 | 356.6 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.018 | 56.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.019 | 174.4 |
BN (mp-984) | <1 1 1> | <1 1 1> | 0.023 | 237.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.026 | 139.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.027 | 244.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.028 | 169.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.033 | 75.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.034 | 139.5 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.041 | 244.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.051 | 139.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.056 | 317.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.057 | 100.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 0.068 | 110.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.070 | 169.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.070 | 169.2 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 0.071 | 220.4 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.073 | 131.6 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.075 | 139.5 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 0.075 | 220.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.078 | 131.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 0.079 | 247.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.080 | 198.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.081 | 100.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.082 | 302.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.083 | 94.0 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 0.089 | 137.7 |
TiO2 (mp-390) | <1 1 0> | <1 1 1> | 0.098 | 158.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.098 | 198.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.100 | 161.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.102 | 139.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.104 | 75.2 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.107 | 100.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.108 | 174.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.108 | 198.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.109 | 161.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.112 | 75.2 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.115 | 220.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.121 | 302.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.121 | 56.4 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.122 | 161.1 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 0.122 | 192.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.129 | 94.0 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.130 | 342.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.133 | 139.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.136 | 131.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.136 | 75.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.138 | 303.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.138 | 342.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
320 | 144 | 149 | 0 | 0 | -1 |
144 | 320 | 149 | 0 | 0 | 1 |
149 | 149 | 338 | 0 | 0 | 0 |
0 | 0 | 0 | 107 | 0 | 0 |
0 | 0 | 0 | 0 | 107 | 0 |
-1 | 1 | 0 | 0 | 0 | 88 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -1.3 | -1.3 | 0 | 0 | 0 |
-1.3 | 4.4 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 4.1 | 0 | 0 | 0 |
0 | 0 | 0 | 9.4 | 0 | 0 |
0 | 0 | 0 | 0 | 9.4 | 0 |
0 | 0 | 0 | 0 | 0 | 11.4 |
Shear Modulus GV96 GPa |
Bulk Modulus KV207 GPa |
Shear Modulus GR95 GPa |
Bulk Modulus KR207 GPa |
Shear Modulus GVRH96 GPa |
Bulk Modulus KVRH207 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PdPtF6 (mp-8547) | 0.4014 | 0.000 | 3 |
ThSnI6 (mp-28815) | 0.2588 | 0.021 | 3 |
ThPbI6 (mp-505148) | 0.3268 | 0.033 | 3 |
NiPtF6 (mp-612185) | 0.4667 | 0.000 | 3 |
LiAuF6 (mp-1079483) | 0.4538 | 0.000 | 3 |
Fe3N (mp-673635) | 0.0366 | 0.204 | 2 |
Fe3N (mp-906903) | 0.0329 | 0.000 | 2 |
Ni3N (mp-2033) | 0.0428 | 0.000 | 2 |
Fe3C (mp-13154) | 0.0881 | 0.055 | 2 |
Pd3N (mp-1079760) | 0.0648 | 0.222 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv N |
Final Energy/Atom-8.5046 eV |
Corrected Energy-68.0369 eV
-68.0369 eV = -68.0369 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)