Final Magnetic Moment0.016 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-0.026 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density5.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTl + Mg3Tl |
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 |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.001 | 181.5 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.003 | 329.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.003 | 181.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.003 | 181.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.003 | 209.5 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.007 | 259.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.009 | 60.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.011 | 239.4 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.011 | 259.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.012 | 269.4 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.014 | 269.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.015 | 207.4 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.019 | 209.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 0.019 | 239.1 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.019 | 239.4 |
Si (mp-149) | <1 0 0> | <1 1 1> | 0.019 | 239.1 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.020 | 149.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.020 | 89.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.021 | 209.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.021 | 89.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.023 | 60.5 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.024 | 269.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 0.026 | 207.4 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.027 | 209.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.029 | 67.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.030 | 269.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.030 | 269.4 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.033 | 51.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.033 | 209.5 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.035 | 239.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.037 | 209.5 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.038 | 209.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.041 | 181.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.047 | 259.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.049 | 60.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.052 | 269.4 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.054 | 239.1 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.056 | 149.6 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.061 | 269.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.061 | 209.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.061 | 329.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.066 | 239.1 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 0.070 | 207.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.072 | 60.5 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.073 | 51.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.074 | 269.4 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.078 | 269.4 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.078 | 269.4 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 0.079 | 318.7 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 0.081 | 207.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
53 | 25 | 25 | 0 | 0 | 0 |
25 | 53 | 25 | 0 | 0 | 0 |
25 | 25 | 47 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27.5 | -8.2 | -10.4 | 0 | 0 | 0 |
-8.2 | 27.5 | -10.4 | 0 | 0 | 0 |
-10.4 | -10.4 | 32.3 | 0 | 0 | 0 |
0 | 0 | 0 | 110.7 | 0 | 0 |
0 | 0 | 0 | 0 | 110.7 | 0 |
0 | 0 | 0 | 0 | 0 | 71.4 |
Shear Modulus GV12 GPa |
Bulk Modulus KV34 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR34 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH34 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdInPd (mp-642019) | 0.5910 | 0.251 | 3 |
MnAsRh (mp-20207) | 0.2940 | 0.129 | 3 |
ZrGaRh (mp-1078756) | 0.6809 | 0.000 | 3 |
Hf6Al2Pt (mp-1079155) | 0.6130 | 0.000 | 3 |
MgGaAu (mp-1080605) | 0.5074 | 0.000 | 3 |
Li2Sb (mp-9563) | 0.5242 | 0.000 | 2 |
Mg2In (mp-31326) | 0.4479 | 0.004 | 2 |
Lu8Te (mp-11584) | 0.5339 | 0.000 | 2 |
SrMg (mp-1094271) | 0.6008 | 0.092 | 2 |
Mg2Bi (mp-1039091) | 0.6611 | 0.151 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Tl_d |
Final Energy/Atom-1.8779 eV |
Corrected Energy-16.9015 eV
-16.9015 eV = -16.9015 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)