Final Magnetic Moment9.850 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.046 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. |
Density8.55 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 217.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 171.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 274.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 158.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 274.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 162.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 316.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 205.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 102.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 293.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 137.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 65.1 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 121.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 237.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 257.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 257.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 205.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 146.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 178.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 260.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 293.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 137.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 257.3 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 79.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 257.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 282.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 99.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 260.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 205.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 146.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 86.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 65.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 86.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 264.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 21.7 |
BN (mp-984) | <1 0 0> | <1 1 0> | 137.1 |
BN (mp-984) | <1 0 1> | <1 1 0> | 137.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 237.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 282.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 296.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 195.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 121.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
142 | 24 | 58 | 0 | 0 | 0 |
24 | 142 | 58 | 0 | 0 | 0 |
58 | 58 | 263 | 0 | 0 | 0 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.8 | -0.7 | -1.6 | 0 | 0 | 0 |
-0.7 | 7.8 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 4.5 | 0 | 0 | 0 |
0 | 0 | 0 | 14.6 | 0 | 0 |
0 | 0 | 0 | 0 | 14.6 | 0 |
0 | 0 | 0 | 0 | 0 | 16.9 |
Shear Modulus GV66 GPa |
Bulk Modulus KV92 GPa |
Shear Modulus GR64 GPa |
Bulk Modulus KR80 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH86 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
UAl3Ni2 (mp-2903) | 0.0465 | 0.105 | 3 |
CeGa3Pd2 (mp-3494) | 0.0739 | 0.000 | 3 |
UAl3Pd2 (mp-4561) | 0.0156 | 0.080 | 3 |
CeAl3Pd2 (mp-4785) | 0.0588 | 0.000 | 3 |
LaGa3Pd2 (mp-21201) | 0.0054 | 0.000 | 3 |
LaCo5 (mp-1731) | 0.0068 | 0.026 | 2 |
BaPd5 (mp-2606) | 0.0081 | 0.000 | 2 |
PrZn5 (mp-12602) | 0.0054 | 0.008 | 2 |
NdZn5 (mp-30801) | 0.0090 | 0.000 | 2 |
CaCu5 (mp-1882) | 0.0067 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Fe_pv |
Final Energy/Atom-7.8720 eV |
Corrected Energy-47.2317 eV
-47.2317 eV = -47.2317 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)