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 / Atom0.168 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.201 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. |
Density3.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrC6 + Sr |
Band Gap1.801 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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 | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 104.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 153.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 241.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 205.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 205.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 139.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 373.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 82.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 329.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 139.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 278.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 192.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 82.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 241.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 241.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 153.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 285.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 313.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 164.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 288.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 164.7 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 192.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 263.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 139.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 278.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 278.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 87.8 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 288.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 174.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 104.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 278.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 209.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 181.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 285.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 174.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 104.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 285.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 109.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 34.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 22.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 65.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 22.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 153.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 241.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
62 | 32 | 30 | 11 | 0 | 0 |
32 | 62 | 30 | -11 | 0 | 0 |
30 | 30 | 131 | 0 | 0 | 0 |
11 | -11 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 11 |
0 | 0 | 0 | 0 | 11 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
32.2 | -19.7 | -2.8 | -25.3 | 0 | 0 |
-19.7 | 32.2 | -2.8 | 25.3 | 0 | 0 |
-2.8 | -2.8 | 8.9 | 0 | 0 | 0 |
-25.3 | 25.3 | 0 | 67.7 | 0 | 0 |
0 | 0 | 0 | 0 | 67.7 | -50.6 |
0 | 0 | 0 | 0 | -50.6 | 103.8 |
Shear Modulus GV23 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR44 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH46 GPa |
Elastic Anisotropy3.72 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiNO3 (mp-696822) | 0.6680 | 1.117 | 3 |
KCN (mp-20134) | 0.5693 | 0.169 | 3 |
KCN (mp-35035) | 0.7408 | 0.139 | 3 |
NaCN (mp-38222) | 0.7437 | 0.204 | 3 |
BaC2 (mp-1018141) | 0.2536 | 0.241 | 2 |
RuN2 (mp-1019082) | 0.7419 | 0.597 | 2 |
CaC2 (mp-1009653) | 0.2744 | 0.204 | 2 |
MoN2 (mp-1080193) | 0.7135 | 0.252 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv C |
Final Energy/Atom-6.5467 eV |
Corrected Energy-19.6402 eV
-19.6402 eV = -19.6402 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)