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-1.569 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density7.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTb8Se15 + Se |
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 |
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> | 217.0 |
C (mp-48) | <1 0 0> | <1 1 1> | 205.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 100.2 |
C (mp-48) | <1 1 1> | <1 1 0> | 242.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 274.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 250.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 233.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 190.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 193.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 239.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 193.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 256.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 137.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 83.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 308.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 300.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 283.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 266.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 83.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 96.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 137.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 300.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 266.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 137.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.5 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 145.4 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 102.8 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 239.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 250.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 317.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 290.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 250.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 133.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 228.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 308.4 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 200.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 83.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 304.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 205.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 317.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 166.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 193.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
127 | 64 | 41 | 0 | 0 | 0 |
64 | 127 | 41 | 0 | 0 | 0 |
41 | 41 | 137 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11 | -5 | -1.8 | 0 | 0 | 0 |
-5 | 11 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 8.4 | 0 | 0 | 0 |
0 | 0 | 0 | 27.4 | 0 | 0 |
0 | 0 | 0 | 0 | 27.4 | 0 |
0 | 0 | 0 | 0 | 0 | 78 |
Shear Modulus GV33 GPa |
Bulk Modulus KV76 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR76 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH76 GPa |
Elastic Anisotropy1.18 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
USbTe (mp-7935) | 0.1607 | 0.000 | 3 |
UAsSe (mp-22595) | 0.1811 | 0.081 | 3 |
ThBiTe (mp-1019362) | 0.1544 | 0.000 | 3 |
NpSbTe (mp-1018824) | 0.1356 | 0.000 | 3 |
ThPS (mp-12876) | 0.1473 | 0.000 | 3 |
ErSe2 (mp-9978) | 0.0210 | 0.041 | 2 |
LuS2 (mp-1018792) | 0.0168 | 0.000 | 2 |
HoSe2 (mp-1018728) | 0.0096 | 0.028 | 2 |
ErS2 (mp-1018687) | 0.0137 | 0.053 | 2 |
DySe2 (mp-1018683) | 0.0103 | 0.020 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Se |
Final Energy/Atom-5.4442 eV |
Corrected Energy-32.6652 eV
-32.6652 eV = -32.6652 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)