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-0.796 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. |
Density7.43 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 232.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 198.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 324.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 196.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 179.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 161.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 327.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 161.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 185.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 179.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 131.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 231.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 286.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 107.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 324.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 248.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 250.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 161.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 271.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 304.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 324.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 324.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 304.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 161.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 324.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 161.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 347.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 322.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 322.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 340.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 125.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 89.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 197.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 143.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 347.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 232.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 53.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 271.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 17.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 286.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 268.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 232.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 89.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 327.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 53.7 |
BN (mp-984) | <1 1 0> | <1 0 1> | 99.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 49.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
166 | 68 | 50 | 0 | 0 | 0 |
68 | 166 | 50 | 0 | 0 | 0 |
50 | 50 | 99 | 0 | 0 | 0 |
0 | 0 | 0 | 53 | 0 | 0 |
0 | 0 | 0 | 0 | 53 | 0 |
0 | 0 | 0 | 0 | 0 | 79 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.8 | -2.4 | -2.7 | 0 | 0 | 0 |
-2.4 | 7.8 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 12.8 | 0 | 0 | 0 |
0 | 0 | 0 | 18.9 | 0 | 0 |
0 | 0 | 0 | 0 | 18.9 | 0 |
0 | 0 | 0 | 0 | 0 | 12.6 |
Shear Modulus GV55 GPa |
Bulk Modulus KV85 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR78 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH82 GPa |
Elastic Anisotropy0.48 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nd(CoGe)2 (mp-4999) | 0.0536 | 0.000 | 3 |
Yb(CoGe)2 (mp-568902) | 0.0817 | 0.000 | 3 |
Ca(CoGe)2 (mp-4259) | 0.0732 | 0.000 | 3 |
Sm(CoGe)2 (mp-4334) | 0.0841 | 0.000 | 3 |
Pr(CoGe)2 (mp-4810) | 0.0406 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.4723 | 0.000 | 4 |
EuAl4 (mp-990191) | 0.3322 | 0.000 | 2 |
SrAl4 (mp-2775) | 0.2932 | 0.000 | 2 |
BaAl4 (mp-1903) | 0.3158 | 0.000 | 2 |
CaAl4 (mp-1749) | 0.3295 | 0.002 | 2 |
RbIn4 (mp-21477) | 0.3228 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ge_d Rh_pv |
Final Energy/Atom-5.9167 eV |
Corrected Energy-29.5833 eV
Uncorrected energy = -29.5833 eV
Corrected energy = -29.5833 eV
|
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)