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-0.364 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density3.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrSi2 |
Band Gap0.053 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 MauguinP4332 [212] |
HallP 4acd 2ab 3 |
Point Group432 |
Crystal Systemcubic |
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] |
---|---|---|---|---|
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.000 | 74.6 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.000 | 74.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.000 | 43.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.000 | 60.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.000 | 74.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.001 | 344.7 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.001 | 304.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.001 | 172.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.001 | 243.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.002 | 344.7 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.003 | 243.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.003 | 182.8 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.004 | 223.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.009 | 86.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.010 | 43.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.010 | 223.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.010 | 298.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.011 | 298.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.011 | 298.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.017 | 182.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.024 | 301.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.030 | 344.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.030 | 344.7 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.031 | 301.6 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.031 | 304.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.033 | 215.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.033 | 298.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.042 | 215.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.044 | 86.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.047 | 344.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.049 | 182.8 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.072 | 223.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.074 | 344.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.081 | 60.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.086 | 172.3 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.096 | 298.5 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.097 | 304.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.106 | 243.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.107 | 182.8 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.110 | 215.4 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.112 | 215.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.114 | 304.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.115 | 215.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.117 | 344.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.119 | 121.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.120 | 215.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.123 | 243.7 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.126 | 301.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.127 | 344.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.154 | 182.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
83 | 46 | 46 | 0 | 0 | 0 |
46 | 83 | 46 | 0 | 0 | 0 |
46 | 46 | 83 | 0 | 0 | 0 |
0 | 0 | 0 | 43 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 43 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.7 | -7.0 | -7.0 | -0.0 | -0.0 | 0.0 |
-7.0 | 19.7 | -7.0 | 0.0 | -0.0 | -0.0 |
-7.0 | -7.0 | 19.7 | -0.0 | 0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | 23.5 | -0.0 | -0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | 23.5 | -0.0 |
0.0 | -0.0 | -0.0 | -0.0 | -0.0 | 23.5 |
Shear Modulus GV33 GPa |
Bulk Modulus KV58 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR58 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH58 GPa |
Elastic Anisotropy0.86 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.00 | 0.00 | 0.00 |
0.00 | 1.00 | 0.00 |
0.00 | 0.00 | 1.00 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.45 | 0.00 | 0.00 |
0.00 | 18.45 | 0.00 |
0.00 | 0.00 | 18.45 |
Polycrystalline dielectric constant
εpoly∞
1.00
|
Polycrystalline dielectric constant
εpoly
18.45
|
Refractive Index n1.00 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Si |
Final Energy/Atom-4.5426 eV |
Corrected Energy-54.5115 eV
-54.5115 eV = -54.5115 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)