Final Magnetic Moment0.031 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-0.039 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density4.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTmMg3 |
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 |
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> | <0 0 1> | 266.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 137.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 256.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 114.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 34.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 59.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 308.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 342.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 152.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 308.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 178.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 342.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 266.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 190.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 266.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 266.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 266.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 190.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 153.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 171.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 296.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 342.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 211.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 256.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 266.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 190.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 114.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 190.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 178.1 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 211.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 190.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 178.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 190.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 114.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 178.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 171.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 153.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 266.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 266.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 190.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 114.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 152.2 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 240.0 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 240.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 266.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 304.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 240.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 296.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 308.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
50 | 43 | 16 | 0 | 0 | 0 |
43 | 50 | 16 | 0 | 0 | 0 |
16 | 16 | 79 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
86.3 | -74.8 | -2.3 | 0 | 0 | 0 |
-74.8 | 86.3 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 13.5 | 0 | 0 | 0 |
0 | 0 | 0 | 70 | 0 | 0 |
0 | 0 | 0 | 0 | 70 | 0 |
0 | 0 | 0 | 0 | 0 | 322.3 |
Shear Modulus GV13 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy5.83 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaCeMg6 (mp-1099324) | 0.0552 | 0.155 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2965 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1005 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3523 | 0.193 | 4 |
PrLu3 (mp-978088) | 0.0363 | 0.015 | 2 |
SmLu3 (mp-972549) | 0.0492 | 0.007 | 2 |
LuMg3 (mp-973684) | 0.0315 | 0.014 | 2 |
MnRu3 (mp-865045) | 0.0507 | 0.000 | 2 |
Y (mp-1059189) | 0.0918 | 0.003 | 1 |
Dy (mp-88) | 0.1189 | 0.019 | 1 |
Y (mp-112) | 0.1189 | 0.003 | 1 |
Tb (mp-18) | 0.1193 | 0.019 | 1 |
Lu (mp-145) | 0.1182 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Mg_pv |
Final Energy/Atom-2.3558 eV |
Corrected Energy-18.8463 eV
-18.8463 eV = -18.8463 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)