Final Magnetic Moment1.020 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-2.302 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density2.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVP2O7 + PH3O4 + VPO5 |
Band Gap1.156 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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 1 1> | 323.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 232.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 284.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 278.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 198.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 213.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 -1 0> | 317.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 213.2 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 190.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 284.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 106.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 158.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 106.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 215.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 232.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 155.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 232.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 277.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 71.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 208.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 215.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 277.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 232.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 355.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 107.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 106.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 107.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 357.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 86.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 309.9 |
InAs (mp-20305) | <1 1 0> | <1 -1 0> | 317.1 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 323.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 142.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 175.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 232.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 232.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 177.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 248.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 198.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 232.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 248.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 119.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 232.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 0> | 253.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 269.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 277.9 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 198.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 277.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 293.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 175.9 |
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) |
|||||
---|---|---|---|---|---|
-0.08992 | -0.07090 | 0.00000 | -0.07598 | 0.01170 | -0.31339 |
-0.77367 | -0.49355 | -0.12327 | 0.06031 | 0.08971 | -0.61499 |
0.00926 | -0.01382 | -0.01277 | -0.00536 | -0.00450 | -0.03949 |
Piezoelectric Modulus ‖eij‖max1.14873 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
7.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.60 | 0.06 | -0.02 |
0.06 | 4.79 | -0.13 |
-0.02 | -0.13 | 4.48 |
Dielectric Tensor εij (total) |
||
---|---|---|
23.42 | 1.74 | -0.69 |
1.74 | 17.66 | -1.07 |
-0.69 | -1.07 | 15.05 |
Polycrystalline dielectric constant
εpoly∞
4.96
|
Polycrystalline dielectric constant
εpoly
18.71
|
Refractive Index n2.23 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr(PO4)2 (mp-767022) | 0.5718 | 0.299 | 3 |
VPO5 (mp-540277) | 0.4515 | 0.060 | 3 |
Sn3(P2O7)2 (mp-673118) | 0.5157 | 0.065 | 3 |
V3(P3O10)2 (mp-32524) | 0.5289 | 0.027 | 3 |
Fe3(P3O10)2 (mp-31877) | 0.5713 | 0.169 | 3 |
Nb2P4H3O16 (mp-770824) | 0.1338 | 0.084 | 4 |
LiTi(PO3)4 (mp-758240) | 0.4331 | 0.067 | 4 |
Te2P4H3O16 (mp-755681) | 0.2173 | 0.075 | 4 |
Sb2P4H3O16 (mp-771965) | 0.3352 | 0.083 | 4 |
CsV2P5O16 (mp-541176) | 0.4917 | 0.001 | 4 |
LiVP3HO10 (mp-853251) | 0.4730 | 0.066 | 5 |
LiVP3HO10 (mp-763631) | 0.4832 | 0.080 | 5 |
LiMnP3HO10 (mp-851011) | 0.4931 | 0.176 | 5 |
CsGaP3HO10 (mp-703308) | 0.4454 | 0.000 | 5 |
LiVP3HO10 (mp-774404) | 0.4936 | 0.088 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv P H O |
Final Energy/Atom-6.8666 eV |
Corrected Energy-186.2667 eV
-186.2667 eV = -171.6660 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 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)