Final Magnetic Moment0.076 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.238 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.525 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. |
Density5.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTbSe |
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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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) | <0 0 1> | <0 0 1> | 73.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 238.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 55.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 73.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 267.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 367.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 267.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 238.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 267.2 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 243.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 238.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 301.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 330.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 229.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 220.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 173.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 229.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 165.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 267.2 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 267.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 293.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 234.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 293.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 229.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 55.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 128.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 91.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 220.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 91.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 301.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 231.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 234.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 238.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 238.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 234.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 100.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 257.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 165.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 133.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 231.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 128.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 73.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 231.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 238.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 289.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
53 | 52 | 53 | 0 | 0 | 0 |
52 | 53 | 53 | 0 | 0 | 0 |
53 | 53 | 34 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
461.4 | -478.9 | 27 | 0 | 0 | 0 |
-478.9 | 461.4 | 27 | 0 | 0 | 0 |
27 | 27 | -54.3 | 0 | 0 | 0 |
0 | 0 | 0 | 952.9 | 0 | 0 |
0 | 0 | 0 | 0 | 952.9 | 0 |
0 | 0 | 0 | 0 | 0 | 1880.6 |
Shear Modulus GV-1 GPa |
Bulk Modulus KV51 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR53 GPa |
Shear Modulus GVRH0 GPa |
Bulk Modulus KVRH52 GPa |
Elastic Anisotropy-8.33 |
Poisson's Ratio0.50 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnZn4O5 (mp-774024) | 0.2293 | 0.008 | 3 |
MgSnN2 (mp-1029791) | 0.1353 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.2276 | 0.000 | 3 |
Mg2SbN3 (mp-1029378) | 0.1642 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.2346 | 0.004 | 3 |
Li16V3Ga13O32 (mp-775681) | 0.2904 | 0.097 | 4 |
Li4Fe3CoO8 (mp-771610) | 0.2647 | 0.067 | 4 |
LiCo7O7F (mp-764039) | 0.2065 | 0.061 | 4 |
LiCo5O5F (mp-764225) | 0.2307 | 0.069 | 4 |
Li4VGa3O8 (mp-772233) | 0.2823 | 0.040 | 4 |
CoO (mp-561373) | 0.0729 | 0.000 | 2 |
MnO (mp-999539) | 0.0342 | 0.005 | 2 |
CdO (mp-13119) | 0.0129 | 0.007 | 2 |
ZrN (mp-13126) | 0.0357 | 0.447 | 2 |
CoO (mp-19128) | 0.0708 | 0.000 | 2 |
Ge (mp-1007760) | 0.2774 | 0.121 | 1 |
Si (mp-165) | 0.2836 | 0.011 | 1 |
C (mp-611426) | 0.4225 | 0.146 | 1 |
C (mp-47) | 0.2896 | 0.162 | 1 |
Ge (mp-1091415) | 0.4231 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Se |
Final Energy/Atom-5.3028 eV |
Corrected Energy-21.2114 eV
-21.2114 eV = -21.2114 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)