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 OrderingUnknown |
Formation Energy / Atom-0.320 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. |
Density5.42 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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) | <0 0 1> | <0 0 1> | 0.000 | 84.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.000 | 196.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.000 | 196.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.000 | 28.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.000 | 28.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 0.005 | 269.2 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.009 | 137.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.010 | 183.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.016 | 196.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.016 | 28.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.018 | 323.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.025 | 196.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.032 | 132.5 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.038 | 185.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.040 | 337.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.041 | 185.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.050 | 185.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.053 | 196.9 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 0.058 | 77.3 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.063 | 212.0 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.067 | 183.6 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.067 | 196.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.069 | 112.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.073 | 185.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.077 | 168.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.080 | 84.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.082 | 238.5 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.083 | 365.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.085 | 137.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.089 | 183.6 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.091 | 269.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.100 | 53.0 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.106 | 265.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.119 | 212.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 0.119 | 193.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.121 | 275.4 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.121 | 270.5 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.126 | 185.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.128 | 231.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.132 | 275.4 |
C (mp-48) | <1 0 1> | <1 1 1> | 0.132 | 161.5 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.133 | 185.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.138 | 154.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 0.140 | 161.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.141 | 132.5 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.142 | 79.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.148 | 132.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.150 | 112.5 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.153 | 185.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 0.157 | 193.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
184 | 95 | 68 | 0 | 0 | 0 |
95 | 184 | 68 | 0 | 0 | 0 |
68 | 68 | 231 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.7 | -3.5 | -1.2 | 0 | 0 | 0 |
-3.5 | 7.7 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 5.1 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 22.4 |
Shear Modulus GV57 GPa |
Bulk Modulus KV118 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR118 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH118 GPa |
Elastic Anisotropy0.22 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3317 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3124 | 0.057 | 4 |
VPd3 (mp-979980) | 0.0628 | 0.000 | 2 |
Yb3Y (mp-980944) | 0.0476 | 0.112 | 2 |
NiPd3 (mp-973983) | 0.0577 | 0.080 | 2 |
Ge3P (mp-973157) | 0.0533 | 0.432 | 2 |
Tl3Cr (mp-972130) | 0.0608 | 0.452 | 2 |
LiCa6Ge (mp-12609) | 0.3508 | 0.184 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.3171 | 0.000 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.3570 | 0.029 | 3 |
GaCo2Ni (mp-1018060) | 0.2896 | 0.080 | 3 |
CrCoPt2 (mp-570863) | 0.2895 | 0.035 | 3 |
Co (mp-54) | 0.1724 | 0.000 | 1 |
Cs (mp-11832) | 0.1731 | 0.003 | 1 |
Na (mp-10172) | 0.1728 | 0.000 | 1 |
Tl (mp-82) | 0.1733 | 0.001 | 1 |
Eu (mp-21462) | 0.1704 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Ga_d |
Final Energy/Atom-7.0016 eV |
Corrected Energy-56.0124 eV
-56.0124 eV = -56.0124 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)