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-0.430 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density4.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrGe2 |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 60.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 173.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 121.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 281.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 225.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 343.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 301.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 195.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 158.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 240.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 79.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 225.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 195.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 105.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 240.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 60.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 65.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 195.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 86.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 121.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 195.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 281.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 323.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 283.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 271.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 79.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 225.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 286.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 121.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 301.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 260.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 323.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.2 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 79.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 225.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 158.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 240.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 79.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 161.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 195.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 86.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 65.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 150.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 256.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 79.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
59 | 8 | 16 | -15 | 0 | 0 |
8 | 59 | 16 | 15 | 0 | 0 |
16 | 16 | 46 | 0 | 0 | 0 |
-15 | 15 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | -15 |
0 | 0 | 0 | 0 | -15 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.1 | -6.1 | -6.1 | 18.2 | 0 | 0 |
-6.1 | 24.1 | -6.1 | -18.2 | 0 | 0 |
-6.1 | -6.1 | 25.9 | 0 | 0 | 0 |
18.2 | -18.2 | 0 | 62.3 | 0 | 0 |
0 | 0 | 0 | 0 | 62.3 | 36.4 |
0 | 0 | 0 | 0 | 36.4 | 60.4 |
Shear Modulus GV23 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR27 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy2.19 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr(SnAs)2 (mp-9379) | 0.4569 | 0.000 | 3 |
Na(SnAs)2 (mp-9378) | 0.4108 | 0.000 | 3 |
KLaO2 (mp-7958) | 0.5195 | 0.000 | 3 |
Bi2Te5Pb2 (mp-569044) | 0.5437 | 0.055 | 3 |
NaRhO2 (mp-8830) | 0.5263 | 0.000 | 3 |
Na3Ni2SbO6 (mp-971678) | 0.6556 | 0.000 | 4 |
Li2VO2F (mp-763844) | 0.6658 | 0.131 | 4 |
Li3Ti2CuO6 (mp-774874) | 0.6449 | 0.107 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.6276 | 0.031 | 4 |
Na3Co2SbO6 (mp-19087) | 0.6695 | 0.000 | 4 |
EuGe2 (mp-22116) | 0.1315 | 0.019 | 2 |
EuGe2 (mp-991101) | 0.2197 | 0.019 | 2 |
BaSn2 (mp-567510) | 0.2142 | 0.000 | 2 |
CaGe2 (mp-1009654) | 0.2380 | 0.018 | 2 |
MgSi2 (mp-1073325) | 0.2386 | 0.154 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6758 | 0.139 | 5 |
Bi (mp-23152) | 0.5830 | 0.000 | 1 |
As (mp-11) | 0.5933 | 0.000 | 1 |
Te (mp-570459) | 0.6883 | 0.044 | 1 |
Sb (mp-104) | 0.5616 | 0.000 | 1 |
P (mp-130) | 0.5468 | 0.086 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ge_d |
Final Energy/Atom-4.0712 eV |
Corrected Energy-12.2135 eV
-12.2135 eV = -12.2135 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)