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. |
Density8.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrN + Ta2O5 |
Band Gap1.476 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 205.2 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 308.4 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 352.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 198.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 247.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 176.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 342.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 189.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 273.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 182.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 296.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 189.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 205.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 189.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 231.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 296.4 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 231.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 342.0 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 249.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 205.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 205.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 189.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 231.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 198.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 264.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 176.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 -1> | 124.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 126.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 205.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 198.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 45.6 |
TePb (mp-19717) | <1 1 0> | <1 1 -1> | 62.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 228.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 228.0 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 176.2 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 264.4 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 220.3 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 308.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 114.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 114.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 124.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 265.1 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 88.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 189.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 247.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 296.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 189.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 331.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 182.4 |
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) |
|||||
---|---|---|---|---|---|
-1.63708 | -0.42627 | -0.37129 | 0.00000 | 0.11909 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.93909 | 0.00000 | -0.36561 |
0.20986 | -0.04983 | -0.27478 | 0.00000 | -0.36222 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.74318 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.19 | 0.00 | -0.28 |
0.00 | 6.48 | 0.00 |
-0.28 | 0.00 | 6.41 |
Dielectric Tensor εij (total) |
||
---|---|---|
40.37 | 0.00 | -5.60 |
0.00 | 30.76 | 0.00 |
-5.60 | 0.00 | 30.46 |
Polycrystalline dielectric constant
εpoly∞
6.69
|
Polycrystalline dielectric constant
εpoly
33.86
|
Refractive Index n2.59 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti4SnO10 (mp-766168) | 0.1581 | 0.049 | 3 |
TaFeO4 (mp-861559) | 0.1350 | 0.028 | 3 |
Ti3NbO8 (mp-758428) | 0.1387 | 0.035 | 3 |
V3O5F (mp-849699) | 0.1333 | 0.044 | 3 |
Ta2TiO6 (mp-753676) | 0.1537 | 0.037 | 3 |
Ta2CrNO5 (mp-849681) | 0.1268 | 0.078 | 4 |
Ta2CrNO5 (mp-849666) | 0.1172 | 0.077 | 4 |
Ta2CrNO5 (mp-849504) | 0.1375 | 0.065 | 4 |
Ta2CrNO5 (mp-776875) | 0.1038 | 0.074 | 4 |
Ta2CrNO5 (mp-849982) | 0.0865 | 0.068 | 4 |
VO2 (mp-19094) | 0.2332 | 0.000 | 2 |
CeSe2 (mp-1080630) | 0.2327 | 0.129 | 2 |
VO2 (mp-715552) | 0.2395 | 0.000 | 2 |
MoO2 (mp-715476) | 0.2399 | 0.000 | 2 |
WO2 (mp-715508) | 0.2268 | 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-361.1452 eV
-361.1452 eV = -339.0474 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)