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-0.878 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. |
Density6.10 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
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] |
---|---|---|---|---|
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.000 | 177.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.002 | 177.9 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.008 | 133.4 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.011 | 152.0 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.011 | 263.3 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 0.017 | 152.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 0.023 | 159.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.027 | 266.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.027 | 152.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 0.029 | 304.0 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.030 | 234.0 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.035 | 152.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.046 | 117.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.048 | 204.8 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.049 | 321.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.053 | 58.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.053 | 222.3 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.055 | 234.0 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.059 | 58.5 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.064 | 152.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.064 | 152.0 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.069 | 253.3 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.075 | 292.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.078 | 117.0 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 1> | 0.082 | 269.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.085 | 146.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.089 | 50.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.095 | 222.3 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.098 | 146.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 0.100 | 319.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.102 | 311.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.103 | 44.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 1 0> | 0.108 | 202.7 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.109 | 234.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.110 | 234.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.117 | 263.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 0.123 | 50.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.127 | 117.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.130 | 234.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.134 | 58.5 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.135 | 234.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.139 | 204.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.140 | 234.0 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.148 | 253.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.157 | 304.0 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 0.164 | 152.0 |
CsI (mp-614603) | <1 0 0> | <1 1 0> | 0.166 | 304.0 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 0.167 | 202.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.178 | 222.3 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.182 | 222.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
124 | 60 | 94 | 0 | 0 | 0 |
60 | 124 | 94 | 0 | 0 | 0 |
94 | 94 | 104 | 0 | 0 | 0 |
0 | 0 | 0 | 48 | 0 | 0 |
0 | 0 | 0 | 0 | 48 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
41.8 | 26.1 | -61.3 | 0 | 0 | 0 |
26.1 | 41.8 | -61.3 | 0 | 0 | 0 |
-61.3 | -61.3 | 120.1 | 0 | 0 | 0 |
0 | 0 | 0 | 20.7 | 0 | 0 |
0 | 0 | 0 | 0 | 20.7 | 0 |
0 | 0 | 0 | 0 | 0 | 31.4 |
Shear Modulus GV33 GPa |
Bulk Modulus KV94 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR92 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH93 GPa |
Elastic Anisotropy10.47 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Lu3Mn3Ga2Si (mp-568631) | 0.4342 | 0.069 | 4 |
Dy3Mn3Ga2Si (mp-21038) | 0.4889 | 0.120 | 4 |
Ho3Mn3Ga2Si (mp-567416) | 0.4641 | 0.112 | 4 |
Er3Mn3Ga2Si (mp-570867) | 0.4672 | 0.102 | 4 |
Tm3Mn3Ga2Si (mp-570450) | 0.4853 | 0.000 | 4 |
Mn2P (mp-1849) | 0.4416 | 0.000 | 2 |
BaI2 (mp-568536) | 0.3727 | 0.006 | 2 |
Ti2P (mp-30218) | 0.4481 | 0.000 | 2 |
CeSe2 (mp-1021484) | 0.4105 | 0.003 | 2 |
US2 (mp-2849) | 0.4040 | 0.000 | 2 |
TbAlPd (mp-3197) | 0.0542 | 0.009 | 3 |
HfFeGe (mp-22191) | 0.0749 | 0.000 | 3 |
SmAlCu (mp-979972) | 0.1043 | 0.000 | 3 |
TbAlNi (mp-11538) | 0.1178 | 0.000 | 3 |
HoAlNi (mp-2909) | 0.1063 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points35 |
U Values-- |
PseudopotentialsVASP PAW: Al Y_sv Pd |
Final Energy/Atom-6.0075 eV |
Corrected Energy-54.0674 eV
-54.0674 eV = -54.0674 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)