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-0.362 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.167 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. |
Density7.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb2C + Nb6C5 |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 103.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 311.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 254.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 34.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 219.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 139.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 299.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 242.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 159.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 242.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 40.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 56.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 139.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 99.9 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 138.5 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 173.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 159.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 113.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 299.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 239.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 159.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 56.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 254.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 173.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 319.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 254.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 40.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 56.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 199.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 159.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 242.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 254.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 242.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 103.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 259.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 310.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 80.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 254.4 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 197.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 99.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 197.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 179.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 254.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 226.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 139.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 219.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 113.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
541 | 164 | 164 | 0 | 0 | 0 |
164 | 541 | 164 | 0 | 0 | 0 |
164 | 164 | 541 | 0 | 0 | 0 |
0 | 0 | 0 | 120 | 0 | 0 |
0 | 0 | 0 | 0 | 120 | 0 |
0 | 0 | 0 | 0 | 0 | 120 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.1 | -0.5 | -0.5 | 0 | 0 | 0 |
-0.5 | 2.1 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 2.1 | 0 | 0 | 0 |
0 | 0 | 0 | 8.3 | 0 | 0 |
0 | 0 | 0 | 0 | 8.3 | 0 |
0 | 0 | 0 | 0 | 0 | 8.3 |
Shear Modulus GV148 GPa |
Bulk Modulus KV289 GPa |
Shear Modulus GR141 GPa |
Bulk Modulus KR289 GPa |
Shear Modulus GVRH144 GPa |
Bulk Modulus KVRH289 GPa |
Elastic Anisotropy0.25 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca3PCl3 (mp-29342) | 0.0000 | 0.000 | 3 |
La3GaBr3 (mp-30207) | 0.0000 | 0.000 | 3 |
Ca3AsBr3 (mp-27294) | 0.0000 | 0.000 | 3 |
Ca3AsCl3 (mp-28069) | 0.0000 | 0.000 | 3 |
Mg3NF3 (mp-7604) | 0.0000 | 0.000 | 3 |
U4S3 (mp-21063) | 0.0000 | 0.473 | 2 |
Ta4C3 (mp-1025192) | 0.0000 | 0.134 | 2 |
Cr3N4 (mp-1014460) | 0.0000 | 0.275 | 2 |
W3N4 (mp-8102) | 0.0000 | 0.365 | 2 |
Ni4N3 (mp-1094084) | 0.0251 | 0.289 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv C |
Final Energy/Atom-10.0884 eV |
Corrected Energy-70.6191 eV
-70.6191 eV = -70.6191 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)