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-0.362 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. |
Density3.87 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 MauguinP63cm [185] |
HallP 6c 2 |
Point Group6mm |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.001 | 219.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.004 | 164.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.004 | 164.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.004 | 262.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.010 | 131.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.011 | 219.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.013 | 164.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.013 | 131.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.022 | 219.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.025 | 256.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.030 | 131.3 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.030 | 131.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.032 | 131.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.040 | 196.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.052 | 328.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.054 | 131.3 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.060 | 196.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.061 | 328.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.066 | 131.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.074 | 274.9 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.078 | 262.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.088 | 219.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.095 | 274.9 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.112 | 196.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.119 | 252.6 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.120 | 227.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.122 | 274.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.123 | 131.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.124 | 328.2 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.124 | 262.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.125 | 328.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.134 | 131.3 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.144 | 262.6 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.145 | 196.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.152 | 196.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.167 | 262.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.169 | 219.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.173 | 219.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.174 | 262.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.181 | 328.2 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.184 | 131.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.195 | 328.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.195 | 328.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.197 | 328.2 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.204 | 55.0 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.204 | 262.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.204 | 262.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.208 | 196.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.219 | 262.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.237 | 329.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
108 | 54 | 37 | 0 | 0 | 0 |
54 | 108 | 37 | 0 | 0 | 0 |
37 | 37 | 120 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.8 | -5.6 | -2.2 | 0 | 0 | 0 |
-5.6 | 12.8 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 9.7 | 0 | 0 | 0 |
0 | 0 | 0 | 47.5 | 0 | 0 |
0 | 0 | 0 | 0 | 47.5 | 0 |
0 | 0 | 0 | 0 | 0 | 36.7 |
Shear Modulus GV28 GPa |
Bulk Modulus KV66 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR66 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH66 GPa |
Elastic Anisotropy0.33 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce2(SbPd3)3 (mp-18287) | 0.6402 | 0.002 | 3 |
LaInNi2 (mp-21207) | 0.6385 | 0.000 | 3 |
HoInCo2 (mp-1079173) | 0.6647 | 0.031 | 3 |
NdInNi2 (mp-1079595) | 0.6501 | 0.000 | 3 |
PrInNi2 (mp-1080775) | 0.6470 | 0.000 | 3 |
Cd3Au (mp-30370) | 0.1347 | 0.000 | 2 |
UF3 (mp-18299) | 0.1877 | 0.000 | 2 |
Mg3Pt (mp-18707) | 0.1505 | 0.000 | 2 |
Mg3Pd (mp-18712) | 0.1842 | 0.000 | 2 |
Mg3Ir (mp-568419) | 0.0833 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Rh_pv |
Final Energy/Atom-3.3942 eV |
Corrected Energy-81.4611 eV
-81.4611 eV = -81.4611 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)