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-0.199 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density1.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
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%)
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Au (mp-81) | <1 0 0> | <0 0 1> | 0.004 | 87.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.012 | 87.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.018 | 87.3 |
Al (mp-134) | <1 1 1> | <1 1 0> | 0.020 | 227.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.023 | 87.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.023 | 102.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.023 | 303.8 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.023 | 151.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.023 | 87.3 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.025 | 268.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.025 | 87.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.026 | 161.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.026 | 87.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.026 | 227.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.027 | 268.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.030 | 161.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.032 | 76.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.033 | 76.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.039 | 174.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 0.043 | 227.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.044 | 161.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.046 | 87.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.048 | 322.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.049 | 227.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.050 | 268.6 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 0.064 | 227.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.074 | 161.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.074 | 174.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.075 | 161.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.076 | 322.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.079 | 303.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.082 | 322.3 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.088 | 227.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 0.089 | 102.5 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.091 | 322.3 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.092 | 268.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.094 | 161.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.096 | 214.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.097 | 161.1 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.099 | 227.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.109 | 322.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.111 | 227.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.112 | 214.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.113 | 161.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.114 | 322.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.117 | 227.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.122 | 322.3 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.122 | 322.3 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.135 | 322.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.135 | 303.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
75 | 38 | 38 | 0 | 0 | 0 |
38 | 101 | 20 | -0 | 0 | 0 |
38 | 20 | 101 | 0 | 0 | 0 |
0 | -0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.8 | -6.3 | -6.3 | 0 | 0 | 0 |
-6.3 | 12.3 | -0.1 | 0.1 | 0 | 0 |
-6.3 | -0.1 | 12.3 | -0.1 | 0 | 0 |
0 | 0.1 | -0.1 | 28.3 | 0 | 0 |
0 | 0 | 0 | 0 | 23.9 | 0 |
0 | 0 | 0 | 0 | 0 | 23.9 |
Shear Modulus GV36 GPa |
Bulk Modulus KV52 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR52 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH52 GPa |
Elastic Anisotropy0.45 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl3AgTe2 (mp-650442) | 0.6355 | 0.000 | 3 |
Na5TlSn3 (mp-31483) | 0.6548 | 0.000 | 3 |
LiYbGe2 (mp-11944) | 0.6767 | 0.000 | 3 |
LiEuSb (mp-1095425) | 0.6803 | 0.000 | 3 |
LiEuBi (mp-1095380) | 0.6700 | 0.000 | 3 |
LiGe (mp-9918) | 0.4849 | 0.000 | 2 |
Mg2Si3 (mp-1073016) | 0.6035 | 0.152 | 2 |
Mg4Si3 (mp-1074412) | 0.6037 | 0.138 | 2 |
Mg2Si (mp-1074632) | 0.5282 | 0.137 | 2 |
Mg2Si (mp-1074729) | 0.5919 | 0.144 | 2 |
Rb (mp-656615) | 0.7308 | 0.023 | 1 |
Rb (mp-640416) | 0.7024 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Si |
Final Energy/Atom-3.8647 eV |
Corrected Energy-61.8351 eV
-61.8351 eV = -61.8351 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)