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-0.353 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. |
Density10.80 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 |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 118.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 238.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 237.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 307.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 177.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 273.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 205.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 195.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 341.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 171.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 273.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 48.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 178.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 307.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 205.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 307.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 195.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 230.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 230.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 307.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 307.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 177.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 177.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 195.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 195.4 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 307.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 195.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 177.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 298.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 102.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 273.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 273.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 341.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 205.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 244.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 341.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 273.7 |
BN (mp-984) | <1 0 1> | <1 0 1> | 59.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 97.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 34.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 298.2 |
GaSe (mp-1943) | <1 1 0> | <1 1 1> | 230.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 48.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 171.1 |
BN (mp-984) | <1 1 1> | <1 1 0> | 177.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 118.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 195.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
107 | 45 | 57 | 0 | 0 | 0 |
45 | 107 | 57 | 0 | 0 | 0 |
57 | 57 | 107 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.6 | -2.7 | -5.8 | 0 | 0 | 0 |
-2.7 | 13.6 | -5.8 | 0 | 0 | 0 |
-5.8 | -5.8 | 15.6 | 0 | 0 | 0 |
0 | 0 | 0 | 25.2 | 0 | 0 |
0 | 0 | 0 | 0 | 25.2 | 0 |
0 | 0 | 0 | 0 | 0 | 32.5 |
Shear Modulus GV33 GPa |
Bulk Modulus KV71 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR71 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH71 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TmAgPb (mp-20522) | 0.0484 | 0.000 | 3 |
LuAgSn (mp-3608) | 0.0349 | 0.010 | 3 |
LuAgPb (mp-16747) | 0.0240 | 0.000 | 3 |
TmAgSn (mp-2990) | 0.0240 | 0.012 | 3 |
ErAgSn (mp-13265) | 0.0262 | 0.012 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.2723 | 0.000 | 4 |
LiYb2InGe2 (mp-977355) | 0.5007 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.4848 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.5034 | 0.000 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.4846 | 0.088 | 4 |
Fe2P (mp-778) | 0.4746 | 0.000 | 2 |
Pu2Co (mp-20026) | 0.5064 | 0.144 | 2 |
CaH2 (mp-23713) | 0.5841 | 0.000 | 2 |
SrH2 (mp-23714) | 0.5828 | 0.000 | 2 |
BaCl2 (mp-567680) | 0.5571 | 0.030 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Ag Pb_d |
Final Energy/Atom-4.0576 eV |
Corrected Energy-36.5187 eV
-36.5187 eV = -36.5187 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)