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-1.168 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density7.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTbTe3 + Tb2Te3 |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 198.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 337.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 297.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 218.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 258.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 169.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 158.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 199.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.8 |
C (mp-48) | <1 0 0> | <1 0 1> | 311.6 |
C (mp-48) | <1 0 1> | <1 0 1> | 267.1 |
C (mp-48) | <1 1 1> | <1 1 1> | 298.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 222.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 317.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 56.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 158.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 79.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 133.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 218.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 222.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 158.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 56.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 278.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 178.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 311.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 337.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 222.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 358.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 56.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 278.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 338.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 258.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 281.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 178.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 99.2 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 281.7 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 311.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 297.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 218.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 358.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 222.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 112.7 |
BN (mp-984) | <1 1 0> | <1 0 1> | 133.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 225.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
88 | 58 | 32 | 0 | 0 | 0 |
58 | 88 | 32 | 0 | 0 | 0 |
32 | 32 | 109 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.6 | -12.8 | -2.3 | 0 | 0 | 0 |
-12.8 | 20.6 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 10.5 | 0 | 0 | 0 |
0 | 0 | 0 | 38.3 | 0 | 0 |
0 | 0 | 0 | 0 | 38.3 | 0 |
0 | 0 | 0 | 0 | 0 | 80.3 |
Shear Modulus GV24 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.95 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
USbTe (mp-7935) | 0.2324 | 0.000 | 3 |
ThAsSe (mp-1019357) | 0.1402 | 0.000 | 3 |
ThBiTe (mp-1019362) | 0.2478 | 0.000 | 3 |
ThSbTe (mp-1019361) | 0.1812 | 0.000 | 3 |
ThPS (mp-12876) | 0.1390 | 0.000 | 3 |
SmTe2 (mp-1019266) | 0.0265 | 0.000 | 2 |
HoTe2 (mp-1018732) | 0.0244 | 0.058 | 2 |
ErTe2 (mp-1018692) | 0.0336 | 0.068 | 2 |
DyTe2 (mp-1018679) | 0.0198 | 0.047 | 2 |
YTe2 (mp-1077365) | 0.0303 | 0.050 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Te |
Final Energy/Atom-4.8084 eV |
Corrected Energy-28.8504 eV
-28.8504 eV = -28.8504 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)