Final Magnetic Moment0.320 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-0.399 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density11.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYHg3 + YHg |
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*
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.001 | 21.3 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.008 | 326.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.020 | 192.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.020 | 274.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 0.021 | 356.0 |
Al (mp-134) | <1 0 0> | <1 1 1> | 0.024 | 146.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 0.025 | 146.4 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.027 | 154.5 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.028 | 267.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.030 | 188.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.031 | 85.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.033 | 223.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.037 | 136.9 |
NaCl (mp-22862) | <1 0 0> | <1 1 1> | 0.038 | 292.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 1> | 0.044 | 73.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.047 | 188.8 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.052 | 137.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.053 | 68.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.053 | 291.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.053 | 188.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 0.054 | 103.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.058 | 118.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.059 | 223.2 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.066 | 219.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.070 | 68.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.077 | 51.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.079 | 85.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.084 | 277.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.084 | 85.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.085 | 219.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.085 | 85.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.089 | 191.7 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.092 | 234.7 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 0.092 | 36.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.093 | 21.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.095 | 109.5 |
TiO2 (mp-390) | <0 0 1> | <1 1 1> | 0.098 | 73.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.108 | 137.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 0.114 | 292.8 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | 0.125 | 267.6 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.126 | 327.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.127 | 17.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.127 | 188.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.128 | 208.1 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.128 | 267.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.130 | 154.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.133 | 277.3 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.134 | 51.5 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.149 | 188.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 0.153 | 136.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
125 | 57 | 38 | 0 | 0 | 0 |
57 | 125 | 38 | 0 | 0 | 0 |
38 | 38 | 83 | 0 | 0 | 0 |
0 | 0 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.7 | -3.9 | -3.2 | 0 | 0 | 0 |
-3.9 | 10.7 | -3.2 | 0 | 0 | 0 |
-3.2 | -3.2 | 15 | 0 | 0 | 0 |
0 | 0 | 0 | 42.1 | 0 | 0 |
0 | 0 | 0 | 0 | 42.1 | 0 |
0 | 0 | 0 | 0 | 0 | 29.2 |
Shear Modulus GV30 GPa |
Bulk Modulus KV67 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR62 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH64 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaHgPb (mp-20879) | 0.3882 | 0.076 | 3 |
YbHgPb (mp-571493) | 0.2452 | 0.080 | 3 |
SmTlCd (mp-1019255) | 0.4178 | 0.002 | 3 |
CeTlCd (mp-1018668) | 0.0542 | 0.045 | 3 |
CeInCu (mp-1077348) | 0.3528 | 0.133 | 3 |
BaF2 (mp-8644) | 0.0082 | 0.136 | 2 |
BeF2 (mp-975644) | 0.0242 | 2.518 | 2 |
DyHg2 (mp-11367) | 0.0153 | 0.015 | 2 |
Sr2Si (mp-13051) | 0.0056 | 0.078 | 2 |
Rb2S (mp-1071288) | 0.0056 | 0.088 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Hg |
Final Energy/Atom-2.7568 eV |
Corrected Energy-8.2704 eV
-8.2704 eV = -8.2704 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)