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 OrderingAFM |
Formation Energy / Atom-2.692 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density8.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrN + Ta2O5 |
Band Gap1.254 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 176.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 219.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 307.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 113.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 113.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 124.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 265.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 176.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 263.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 294.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 203.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 339.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 271.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 307.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 351.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 198.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 331.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 339.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 176.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 339.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 347.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 248.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 339.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 271.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 181.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 294.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 294.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 248.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 226.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 203.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 248.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 339.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 248.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 203.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 198.4 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 265.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 198.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 263.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 294.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 45.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 226.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 331.6 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 265.3 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 248.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 203.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 62.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 226.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 88.0 |
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.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -1.31168 | 0.00000 | 0.07996 |
-0.52443 | 0.20161 | 0.04702 | 0.00000 | -0.53766 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.57694 | 0.00000 | -0.24396 |
Piezoelectric Modulus ‖eij‖max1.44335 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.94 | 0.00 | -0.02 |
0.00 | 6.83 | 0.00 |
-0.02 | 0.00 | 6.28 |
Dielectric Tensor εij (total) |
||
---|---|---|
31.38 | 0.00 | 0.81 |
0.00 | 32.70 | 0.00 |
0.81 | 0.00 | 28.82 |
Polycrystalline dielectric constant
εpoly∞
6.68
|
Polycrystalline dielectric constant
εpoly
30.97
|
Refractive Index n2.59 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe3O5F (mp-780645) | 0.2045 | 0.702 | 3 |
V3O5F (mp-850973) | 0.2034 | 0.010 | 3 |
V3O5F (mp-763338) | 0.1942 | 0.024 | 3 |
V3O5F (mp-849699) | 0.1769 | 0.044 | 3 |
Fe6OF11 (mp-849370) | 0.2039 | 0.039 | 3 |
LiFe2OF5 (mp-779997) | 0.1722 | 0.023 | 4 |
Ta2CrNO5 (mp-849938) | 0.1410 | 0.071 | 4 |
Ta2CrNO5 (mp-776875) | 0.1332 | 0.074 | 4 |
Ta2CrNO5 (mp-849982) | 0.1125 | 0.068 | 4 |
Ta2CrNO5 (mp-778348) | 0.1509 | 0.077 | 4 |
TiO2 (mp-775938) | 0.2978 | 0.039 | 2 |
SiO2 (mp-32667) | 0.2619 | 0.241 | 2 |
VO2 (mp-19094) | 0.2976 | 0.000 | 2 |
VO2 (mp-715552) | 0.2969 | 0.000 | 2 |
WO2 (mp-715508) | 0.2917 | 0.030 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ta_pv Cr_pv N O |
Final Energy/Atom-9.4180 eV |
Corrected Energy-361.1450 eV
-361.1450 eV = -339.0472 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 8.0520 eV (MP Advanced Correction)
|
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)