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-2.174 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.979 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/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 287.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 171.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 206.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 171.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 240.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 343.5 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 186.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 137.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 171.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 240.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 137.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 240.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 278.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 263.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 263.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 171.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 103.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 309.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 34.3 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 93.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 137.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 240.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 110.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 240.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 206.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 309.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 171.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 274.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 110.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 240.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 240.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 137.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 110.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 96.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 93.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 278.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 191.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 309.1 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 309.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 110.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 96.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 171.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 137.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 343.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 242.9 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 242.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 137.4 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.59 | -0.00 | 0.03 |
-0.00 | 3.71 | -0.00 |
0.03 | -0.00 | 3.84 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.98 | -0.00 | 0.33 |
-0.00 | 13.57 | -0.00 |
0.33 | -0.00 | 9.18 |
Polycrystalline dielectric constant
εpoly∞
3.71
|
Polycrystalline dielectric constant
εpoly
10.24
|
Refractive Index n1.93 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg(ReO4)2 (mp-768770) | 0.6660 | 0.069 | 3 |
Na6Se2O9 (mp-554443) | 0.6874 | 0.004 | 3 |
Mn3(HO3)2 (mp-1004758) | 0.7369 | 0.012 | 3 |
CrCdO4 (mp-19630) | 0.6902 | 0.013 | 3 |
Na3In(PO4)2 (mp-6017) | 0.6087 | 0.000 | 4 |
Na3V2(PO4)3 (mp-777202) | 0.5750 | 0.028 | 4 |
Na3Fe2(PO4)3 (mp-565252) | 0.5570 | 0.195 | 4 |
Li3Mo2(PO4)3 (mp-32107) | 0.6192 | 0.091 | 4 |
InAg3(PO4)2 (mp-555746) | 0.5181 | 0.010 | 4 |
Na5Ti2Si2PO13 (mp-18271) | 0.6641 | 0.000 | 5 |
VZnHPbO5 (mp-745150) | 0.6746 | 0.000 | 5 |
Li2MnV2(PO4)3 (mp-761576) | 0.6708 | 0.653 | 5 |
CaNiAsHO5 (mp-541762) | 0.6642 | 0.036 | 5 |
Na2CaMg(PO4)2 (mp-556232) | 0.6547 | 0.000 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.7497 | 0.080 | 6 |
Na2Li4Ti3Al(PO4)6 (mp-769069) | 0.7399 | 0.087 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.7453 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: K_sv Mn_pv V_pv H O |
Final Energy/Atom-6.8268 eV |
Corrected Energy-290.2790 eV
-290.2790 eV = -259.4201 eV (uncorrected energy) - 16.8131 eV (MP Advanced Correction) - 14.0458 eV (MP Anion 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)