Final Magnetic Moment0.001 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-1.001 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density5.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiBiS2 |
Band Gap0.209 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 215.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 123.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 87.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 123.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 174.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 80.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 196.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 87.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 218.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 152.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 152.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 152.7 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 243.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 109.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 283.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 92.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 176.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 336.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 109.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 243.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 92.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 109.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 92.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 288.6 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 308.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 189.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 144.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 324.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 135.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 174.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 144.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 240.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 240.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 196.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 176.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 208.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 308.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 174.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 30.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 43.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 92.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 160.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 80.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
101 | 48 | 23 | 0 | 0 | 0 |
48 | 101 | 23 | 0 | 0 | 0 |
23 | 23 | 175 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.1 | -6.1 | -0.9 | 0 | 0 | 0 |
-6.1 | 13.1 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 38.9 | 0 | 0 |
0 | 0 | 0 | 0 | 38.9 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Shear Modulus GV39 GPa |
Bulk Modulus KV63 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR61 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy0.90 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AgBiS2 (mp-985828) | 0.0443 | 0.108 | 3 |
CePrO2 (mp-755658) | 0.0865 | 0.041 | 3 |
LiSbS2 (mp-756784) | 0.0113 | 0.048 | 3 |
LiYS2 (mp-755552) | 0.0132 | 0.077 | 3 |
AgSbTe2 (mp-12359) | 0.0798 | 0.062 | 3 |
GaP (mp-971631) | 0.0927 | 0.574 | 2 |
GaAs (mp-10048) | 0.0940 | 0.423 | 2 |
AlAs (mp-988939) | 0.0642 | 0.625 | 2 |
KN (mp-1064119) | 0.0851 | 1.464 | 2 |
UN (mp-1865) | 0.0909 | 0.000 | 2 |
Se (mp-7755) | 0.0922 | 0.181 | 1 |
K (mp-998881) | 0.0660 | 0.120 | 1 |
U (mp-1056699) | 0.0996 | 0.166 | 1 |
S (mp-10869) | 0.0969 | 0.626 | 1 |
P (mp-53) | 0.0877 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Bi S |
Final Energy/Atom-4.1871 eV |
Corrected Energy-18.0753 eV
-18.0753 eV = -16.7483 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)