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 OrderingUnknown |
Formation Energy / Atom-0.311 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. |
Density7.83 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 MauguinPbam [55] |
Hall-P 2 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 171.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 267.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 250.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 171.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 122.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 245.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 284.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 367.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 319.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 239.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 189.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 250.7 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 274.4 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 274.4 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 239.7 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 239.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 220.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 171.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 178.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 269.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 269.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 318.4 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 254.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 220.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 220.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 220.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 147.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 196.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 284.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 254.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 318.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 220.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 220.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 167.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 171.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 73.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 269.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 49.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 220.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 171.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 122.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 73.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 133.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 311.8 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 284.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 147.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 220.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 245.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 269.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: C Tb_3 |
Final Energy/Atom-7.4925 eV |
Corrected Energy-134.8641 eV
-134.8641 eV = -134.8641 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)