Final Magnetic Moment0.001 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-0.306 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.362 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. |
Density6.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTbSi2 + TbSi |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 182.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 163.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 327.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 364.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 309.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 298.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 163.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 145.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 291.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 364.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 345.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 163.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 182.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 236.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 145.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 327.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 109.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 345.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 145.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 163.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 291.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 345.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 218.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 309.4 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 327.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 163.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 145.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 72.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 91.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 145.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 127.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 291.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 163.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 99.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 72.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 291.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 345.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 327.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 254.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 182.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 218.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 72.8 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 309.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 200.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 309.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 54.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 254.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 200.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 163.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 218.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
115 | 43 | 42 | 0 | 0 | 0 |
43 | 142 | 72 | 0 | 0 | 0 |
42 | 72 | 115 | 0 | 0 | 0 |
0 | 0 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.3 | -1.8 | -2.6 | 0.0 | 0 | 0 |
-1.8 | 10.6 | -6.0 | -0.0 | 0 | 0 |
-2.6 | -6.0 | 13.4 | -0.0 | 0 | 0 |
0.0 | -0.0 | -0.0 | 19.7 | 0 | 0 |
0 | 0 | 0 | 0 | 34.3 | -0.0 |
0 | 0 | 0 | 0 | -0.0 | 34.0 |
Shear Modulus GV36 GPa |
Bulk Modulus KV76 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR74 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH75 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Si |
Final Energy/Atom-5.4140 eV |
Corrected Energy-54.1402 eV
-54.1402 eV = -54.1402 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)