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 OrderingNM |
Formation Energy / Atom-0.469 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. |
Density7.78 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 169.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 356.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 192.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 246.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 169.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 219.5 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 318.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 318.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 274.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 219.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 296.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 246.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 201.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 296.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 201.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 211.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 296.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 219.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 219.5 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 237.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 211.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 254.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 329.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 254.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 47.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 201.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 219.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 254.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 246.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 190.1 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 254.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 109.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 296.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 296.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 211.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 246.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 137.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 301.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 211.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 332.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 137.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 296.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 169.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 301.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 169.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 1> | 318.4 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 142.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 127.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
139 | 49 | 78 | 0 | 0 | 0 |
49 | 139 | 78 | 0 | 0 | 0 |
78 | 78 | 136 | 0 | 0 | 0 |
0 | 0 | 0 | 67 | 0 | 0 |
0 | 0 | 0 | 0 | 67 | 0 |
0 | 0 | 0 | 0 | 0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.6 | -0.5 | -5.8 | 0 | 0 | 0 |
-0.5 | 10.6 | -5.8 | 0 | 0 | 0 |
-5.8 | -5.8 | 14 | 0 | 0 | 0 |
0 | 0 | 0 | 14.9 | 0 | 0 |
0 | 0 | 0 | 0 | 14.9 | 0 |
0 | 0 | 0 | 0 | 0 | 22.3 |
Shear Modulus GV50 GPa |
Bulk Modulus KV91 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR90 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH91 GPa |
Elastic Anisotropy0.75 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoAlNi (mp-2909) | 0.0813 | 0.000 | 3 |
YAlPd (mp-12961) | 0.0946 | 0.003 | 3 |
YAlNi (mp-13095) | 0.0947 | 0.000 | 3 |
YbAlCu (mp-1078543) | 0.0765 | 0.000 | 3 |
LaMgAg (mp-1079843) | 0.0772 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.4181 | 0.000 | 4 |
Lu3Mn3Ga2Si (mp-568631) | 0.4885 | 0.072 | 4 |
Tm3Mn3Ga2Si (mp-570450) | 0.4972 | 0.090 | 4 |
Dy3Mn3Ga2Si (mp-21038) | 0.5026 | 0.322 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.1536 | 0.088 | 4 |
Fe2P (mp-778) | 0.3429 | 0.000 | 2 |
BaI2 (mp-568536) | 0.2710 | 0.006 | 2 |
BaCl2 (mp-567680) | 0.2853 | 0.030 | 2 |
CeSe2 (mp-1021484) | 0.3636 | 0.019 | 2 |
Ni2P (mp-21167) | 0.3656 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Al Cu_pv |
Final Energy/Atom-4.5754 eV |
Corrected Energy-41.1785 eV
-41.1785 eV = -41.1785 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)