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-2.013 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.384 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 78.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 159.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 132.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 138.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 160.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 303.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 276.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 53.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 276.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 230.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 46.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 118.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 159.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 46.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 230.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 303.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 276.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 197.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 346.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 190.5 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 132.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 184.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 118.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 293.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 242.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 315.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 265.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 92.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 133.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 60.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 53.3 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 276.1 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 240.1 |
Al (mp-134) | <1 1 1> | <1 0 0> | 323.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 46.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 118.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 230.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 333.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 106.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 186.7 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 132.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 53.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 266.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 320.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 230.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 346.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 138.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 106.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.1 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -1.74084 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.09256 | 0.00000 | 0.00000 |
0.26868 | 0.03437 | 0.06992 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.74084 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.75 | 0.00 | 0.00 |
0.00 | 2.64 | 0.00 |
0.00 | 0.00 | 2.85 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.36 | 0.00 | 0.00 |
0.00 | 6.74 | 0.00 |
0.00 | 0.00 | 6.73 |
Polycrystalline dielectric constant
εpoly∞
2.75
|
Polycrystalline dielectric constant
εpoly
7.61
|
Refractive Index n1.66 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiPCl9 (mp-27664) | 0.7496 | 0.000 | 3 |
AlTeI7 (mp-29407) | 0.7042 | 0.000 | 3 |
InTeI7 (mp-680058) | 0.7454 | 0.000 | 3 |
GaTeI7 (mp-29541) | 0.6973 | 0.000 | 3 |
NiH12(BrO7)2 (mp-743133) | 0.6104 | 0.000 | 4 |
MgB2H6O7 (mp-706910) | 0.6424 | 0.028 | 4 |
NaH2ClO5 (mp-540550) | 0.6339 | 0.008 | 4 |
SrMo(PO4)2 (mvc-3000) | 0.6031 | 0.091 | 4 |
SrP2WO8 (mvc-3028) | 0.5828 | 0.106 | 4 |
LiBH2OF4 (mp-730585) | 0.5653 | 0.009 | 5 |
LiFePH2O5 (mp-778919) | 0.5217 | 0.099 | 5 |
LiMnPH2O5 (mp-850427) | 0.5586 | 0.089 | 5 |
KCoPH2O5 (mp-643954) | 0.1358 | 0.017 | 5 |
KMnPH2O5 (mp-25048) | 0.2259 | 0.014 | 5 |
NaMnP2H10NO10 (mp-761339) | 0.7371 | 0.017 | 6 |
Na10Zn7Sn7H24(S13O6)2 (mp-720670) | 0.7333 | 0.000 | 6 |
Na3CaSc3Zn(SiO3)8 (mp-720987) | 0.7411 | 0.230 | 6 |
NaH2CSO4F3 (mp-601202) | 0.7285 | 0.162 | 6 |
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: K_sv Ni_pv P H O |
Final Energy/Atom-5.7977 eV |
Corrected Energy-254.6092 eV
-254.6092 eV = -231.9074 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 8.6560 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)