Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.969 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF4 |
Band Gap1.451 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 200.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 212.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 333.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 30.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 178.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 212.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 200.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 243.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 303.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 333.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 287.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 272.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 272.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 212.1 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 153.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 60.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 267.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 243.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 172.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 195.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 212.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 267.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 248.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 303.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 230.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 230.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 243.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 151.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 212.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 333.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 287.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 242.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 230.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 195.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 292.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 303.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 303.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 363.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 242.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 287.1 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 230.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 172.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 303.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 195.1 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 242.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 151.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 272.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 333.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 90.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 333.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.64 | 0.06 | 0.10 |
0.06 | 2.37 | -0.13 |
0.10 | -0.13 | 2.28 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.50 | 1.02 | 1.70 |
1.02 | 3.60 | -0.06 |
1.70 | -0.06 | 3.61 |
Polycrystalline dielectric constant
εpoly∞
2.43
|
Polycrystalline dielectric constant
εpoly
5.90
|
Refractive Index n1.56 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VOF3 (mp-764285) | 0.5057 | 0.096 | 3 |
VOF3 (mp-764398) | 0.3996 | 0.058 | 3 |
Zr2TeBr12 (mp-28672) | 0.5381 | 0.000 | 3 |
ReO3F (mp-573051) | 0.5890 | 0.000 | 3 |
NbTeCl9 (mp-669348) | 0.5837 | 0.003 | 3 |
BaZnSbF7 (mvc-10400) | 0.6786 | 0.056 | 4 |
BaCaCoF7 (mvc-10630) | 0.6466 | 0.052 | 4 |
BaCaMnF7 (mvc-10628) | 0.6385 | 0.171 | 4 |
BaCaNiF7 (mvc-10631) | 0.6850 | 0.089 | 4 |
NaH4ClO2 (mp-504600) | 0.6675 | 0.027 | 4 |
HfI4 (mp-569059) | 0.3525 | 0.000 | 2 |
ZrCl4 (mp-569175) | 0.2475 | 0.000 | 2 |
ZrI4 (mp-571235) | 0.3395 | 0.000 | 2 |
HfCl4 (mp-29422) | 0.2682 | 0.000 | 2 |
TiI4 (mp-541013) | 0.3143 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.5856 eV |
Corrected Energy-59.2203 eV
-59.2203 eV = -55.8563 eV (uncorrected energy) - 3.3640 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)