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-0.319 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density6.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbTe4 |
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/mcc [124] |
Hall-P 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 126.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 230.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 230.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 126.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 253.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 174.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 276.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 322.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 317.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 276.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 349.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 174.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 253.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 349.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 253.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 156.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 218.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 313.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 325.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 322.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 322.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 276.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 349.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 253.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 230.0 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 230.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 195.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 138.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 230.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 276.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 230.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 260.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 317.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 218.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 322.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 230.0 |
Al (mp-134) | <1 1 0> | <1 0 1> | 253.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 131.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 184.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 43.7 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 63.5 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 317.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 184.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 322.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 276.0 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 230.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 230.0 |
BN (mp-984) | <1 0 1> | <1 0 1> | 317.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
73 | 17 | 13 | 0 | 0 | 0 |
17 | 73 | 13 | 0 | 0 | 0 |
13 | 13 | 82 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.8 | -3.1 | -1.8 | 0 | 0 | 0 |
-3.1 | 14.8 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 12.7 | 0 | 0 | 0 |
0 | 0 | 0 | 75.8 | 0 | 0 |
0 | 0 | 0 | 0 | 75.8 | 0 |
0 | 0 | 0 | 0 | 0 | 43.8 |
Shear Modulus GV22 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR35 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy0.79 |
Poisson's Ratio0.25 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Te |
Final Energy/Atom-4.8542 eV |
Corrected Energy-51.9177 eV
Uncorrected energy = -48.5417 eV
Composition-based energy adjustment (-0.422 eV/atom x 8.0 atoms) = -3.3760 eV
Corrected energy = -51.9177 eV
|
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)