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-2.730 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoF6 + MoF3 |
Band Gap3.186 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <0 1 0> | 181.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 216.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 297.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 243.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 135.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 81.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 140.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 145.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 270.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 81.1 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 277.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 280.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 280.6 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 145.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 135.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 93.5 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 119.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 189.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 189.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 216.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 0> | 277.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 226.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 140.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 135.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 161.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 140.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 297.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 158.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 280.6 |
KCl (mp-23193) | <1 1 0> | <1 -1 -1> | 242.2 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 338.0 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 277.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 342.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 198.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 216.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 193.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 189.2 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 194.2 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 198.2 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 97.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 249.4 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 198.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 216.3 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 193.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 135.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 215.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 93.5 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 -1> | 145.3 |
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) |
|||||
---|---|---|---|---|---|
0.05228 | 0.00596 | -0.02499 | 0.00936 | -0.02408 | -0.07418 |
-0.11251 | -0.00402 | -0.01602 | -0.05247 | 0.03484 | -0.01551 |
0.10281 | 0.00394 | -0.05386 | -0.03905 | -0.07062 | 0.00887 |
Piezoelectric Modulus ‖eij‖max0.18330 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
1.00000 |
3.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.83 | -0.09 | -0.21 |
-0.09 | 2.76 | -0.24 |
-0.21 | -0.24 | 2.35 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.67 | -0.56 | -1.25 |
-0.56 | 6.11 | -1.46 |
-1.25 | -1.46 | 3.84 |
Polycrystalline dielectric constant
εpoly∞
2.65
|
Polycrystalline dielectric constant
εpoly
5.54
|
Refractive Index n1.63 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaYF5 (mp-755751) | 0.5799 | 0.058 | 3 |
BaYF5 (mp-777233) | 0.5565 | 0.060 | 3 |
RbRe3Br10 (mp-582648) | 0.6861 | 0.000 | 3 |
KU2F9 (mp-669376) | 0.6348 | 0.068 | 3 |
Rb3Ta2S11 (mp-541975) | 0.7472 | 0.000 | 3 |
Rb2BaNb2Se11 (mp-571293) | 0.6432 | 0.000 | 4 |
Ba2YSn2F11 (mvc-9413) | 0.7424 | 0.078 | 4 |
VF5 (mp-764922) | 0.7032 | 0.082 | 2 |
VF5 (mp-765975) | 0.6110 | 0.082 | 2 |
ReCl3 (mp-23174) | 0.6651 | 0.000 | 2 |
UBr4 (mp-27153) | 0.5900 | 0.000 | 2 |
VF5 (mp-765782) | 0.6364 | 0.084 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv F |
Final Energy/Atom-5.3297 eV |
Corrected Energy-60.3595 eV
-60.3595 eV = -53.2975 eV (uncorrected energy) - 7.0620 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)