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-0.629 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Sb |
Band Gap0.566 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.000 | 76.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.000 | 57.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.000 | 361.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.000 | 76.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.001 | 76.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.001 | 57.1 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.003 | 133.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.005 | 352.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.007 | 217.7 |
Ge (mp-32) | <1 1 0> | <1 1 1> | 0.008 | 140.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.010 | 361.9 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 0.011 | 274.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 0.011 | 140.9 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.012 | 57.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.015 | 247.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.016 | 76.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 0.018 | 140.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.018 | 247.6 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.020 | 304.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 0.021 | 348.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 0.021 | 211.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 0.021 | 348.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 0.023 | 348.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 0.025 | 217.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.028 | 152.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.034 | 281.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.035 | 152.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.037 | 133.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.043 | 304.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.044 | 304.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 0.046 | 217.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.047 | 135.6 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.048 | 78.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.050 | 304.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 0.054 | 348.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 1> | 0.055 | 281.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.057 | 117.4 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 0.057 | 274.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.059 | 152.4 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 0.060 | 348.3 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.061 | 195.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 0.064 | 140.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.065 | 57.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.068 | 271.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.070 | 57.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.076 | 274.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.079 | 234.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 0.084 | 304.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.085 | 352.3 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.086 | 266.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
73 | 15 | 1 | 0 | 0 | 0 |
15 | 73 | 1 | 0 | 0 | 0 |
1 | 1 | 71 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.4 | -3 | -0.2 | 0 | 0 | 0 |
-3 | 14.4 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 14.1 | 0 | 0 | 0 |
0 | 0 | 0 | 63.8 | 0 | 0 |
0 | 0 | 0 | 0 | 63.8 | 0 |
0 | 0 | 0 | 0 | 0 | 34.7 |
Shear Modulus GV25 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.17 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.41 | 0.00 | 0.00 |
0.00 | 8.41 | 0.00 |
0.00 | 0.00 | 8.06 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.55 | 0.00 | 0.00 |
0.00 | 12.55 | 0.00 |
0.00 | 0.00 | 12.08 |
Polycrystalline dielectric constant
εpoly∞
8.29
|
Polycrystalline dielectric constant
εpoly
12.39
|
Refractive Index n2.88 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuP (mp-675589) | 0.2856 | 0.020 | 3 |
Li2CuP (mp-12029) | 0.4338 | 0.000 | 3 |
ZrAlPt2 (mp-10906) | 0.1768 | 0.677 | 3 |
Li2CuAs (mp-15686) | 0.3569 | 0.000 | 3 |
HfAlPt2 (mp-1078728) | 0.2129 | 0.696 | 3 |
Li3As (mp-757) | 0.0774 | 0.000 | 2 |
Na3Sb (mp-7956) | 0.1323 | 0.000 | 2 |
Na3Bi (mp-27838) | 0.1292 | 0.000 | 2 |
K3Bi (mp-569940) | 0.1550 | 0.000 | 2 |
Li3P (mp-736) | 0.0949 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb |
Final Energy/Atom-3.0928 eV |
Corrected Energy-24.7428 eV
-24.7428 eV = -24.7428 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)