Final Magnetic Moment0.258 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 / Atom0.358 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.358 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa + Rh |
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.
Apply Gaussian smoothing:
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) | <0 0 1> | <0 0 1> | 105.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 287.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 315.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 144.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 298.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 144.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 198.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 175.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 172.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 241.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 331.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 198.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 165.8 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 144.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 33.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 232.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 57.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 245.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 337.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 287.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 165.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 232.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 315.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 172.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 331.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 315.1 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 192.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 165.8 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 337.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 331.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 232.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 245.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 232.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 245.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 66.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 232.1 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 99.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 105.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 165.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 265.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 140.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 66.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 298.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 140.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 96.4 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 298.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 315.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 245.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 241.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 364.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
22 | 7 | 10 | 0 | 0 | 0 |
7 | 22 | 10 | 0 | 0 | 0 |
10 | 10 | 51 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
52.1 | -13.5 | -7.4 | 0 | 0 | 0 |
-13.5 | 52.1 | -7.4 | 0 | 0 | 0 |
-7.4 | -7.4 | 22.5 | 0 | 0 | 0 |
0 | 0 | 0 | 110.4 | 0 | 0 |
0 | 0 | 0 | 0 | 110.4 | 0 |
0 | 0 | 0 | 0 | 0 | 131.3 |
Shear Modulus GV10 GPa |
Bulk Modulus KV17 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy0.61 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4916 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3870 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4310 | 0.193 | 4 |
Na3Pt (mp-983445) | 0.0973 | 0.095 | 2 |
Si3As (mp-978510) | 0.1274 | 0.618 | 2 |
K3Nb (mp-976409) | 0.1284 | 1.141 | 2 |
Zr3Co (mp-1079065) | 0.1255 | 0.332 | 2 |
ZrNi3 (mp-485) | 0.1116 | 0.000 | 2 |
Hg (mp-975272) | 0.3836 | 0.001 | 1 |
Tl (mp-972351) | 0.3322 | 0.000 | 1 |
Hg (mp-569360) | 0.3616 | 0.001 | 1 |
Eu (mp-1057315) | 0.4095 | 0.000 | 1 |
Pr (mp-1009594) | 0.3982 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Rh_pv |
Final Energy/Atom-2.4607 eV |
Corrected Energy-19.6859 eV
-19.6859 eV = -19.6859 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)