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-0.124 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg3Hg |
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 MauguinR32 [155] |
HallR 3 2" |
Point Group32 |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.000 | 60.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.000 | 240.0 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.003 | 180.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.021 | 240.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.023 | 240.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.024 | 240.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.038 | 180.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.043 | 60.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.043 | 180.0 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.047 | 300.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.048 | 180.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.048 | 180.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.054 | 240.0 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.059 | 240.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.066 | 180.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.067 | 300.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.070 | 60.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.071 | 300.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.084 | 300.0 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.108 | 300.0 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.128 | 300.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.133 | 240.0 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.136 | 240.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.144 | 180.0 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.150 | 300.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.158 | 300.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.159 | 180.0 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.159 | 300.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.161 | 60.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.174 | 300.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.177 | 180.0 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.178 | 240.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.189 | 300.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.191 | 300.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.199 | 300.0 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.200 | 240.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.203 | 60.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.215 | 180.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.219 | 180.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.225 | 240.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.234 | 300.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.262 | 300.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.270 | 240.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.296 | 300.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.304 | 300.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.319 | 240.0 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.335 | 240.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.561 | 60.0 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.592 | 60.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.719 | 60.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
65 | 34 | 27 | -0 | 0 | 0 |
34 | 65 | 27 | 0 | 0 | 0 |
27 | 27 | 58 | 0 | 0 | 0 |
-0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | -0 |
0 | 0 | 0 | 0 | -0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.1 | -9.4 | -6.5 | 5.5 | 0 | 0 |
-9.4 | 23.1 | -6.5 | -5.5 | 0 | 0 |
-6.5 | -6.5 | 23.4 | 0 | 0 | 0 |
5.5 | -5.5 | 0 | 552.6 | 0 | 0 |
0 | 0 | 0 | 0 | 552.6 | 11 |
0 | 0 | 0 | 0 | 11 | 65 |
Shear Modulus GV10 GPa |
Bulk Modulus KV41 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy8.47 |
Poisson's Ratio0.42 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Hg |
Final Energy/Atom-1.3975 eV |
Corrected Energy-33.5397 eV
Uncorrected energy = -33.5397 eV
Corrected energy = -33.5397 eV
|
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)