Final Magnetic Moment4.999 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-1.702 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density1.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 + H2O |
Band Gap4.031 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> | <1 1 0> | 101.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 240.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 68.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 127.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 272.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 160.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 297.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 136.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 227.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 227.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 169.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 272.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 339.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 254.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 212.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 227.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 297.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 240.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 160.3 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 240.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 227.1 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 160.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 84.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 151.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 212.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 42.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 212.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 227.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 260.4 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 240.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 110.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 212.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 212.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 339.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 339.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 339.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 254.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 227.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 260.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 302.8 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 240.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 227.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 297.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 297.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 212.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 212.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 127.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 260.4 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 101.8 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 272.0 |
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 | 0.00000 | 0.90785 |
0.18157 | 0.14665 | 0.13400 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.07699 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.90785 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.35 | 0.00 | 0.00 |
0.00 | 2.30 | 0.00 |
0.00 | 0.00 | 2.35 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.28 | 0.00 | 0.00 |
0.00 | 5.89 | 0.00 |
0.00 | 0.00 | 6.30 |
Polycrystalline dielectric constant
εpoly∞
2.33
|
Polycrystalline dielectric constant
εpoly
7.16
|
Refractive Index n1.53 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgP(HO)7 (mp-23734) | 0.5313 | 0.007 | 4 |
CoH12SO10 (mp-743637) | 0.5580 | 0.011 | 4 |
MnH10SeO9 (mp-542221) | 0.5694 | 0.017 | 4 |
MgH14SO11 (mp-24396) | 0.4863 | 0.012 | 4 |
NiH14SO11 (mp-25786) | 0.4542 | 0.006 | 4 |
LiFeP(H6O5)2 (mp-782655) | 0.2003 | 0.042 | 5 |
RbMgAs(H6O5)2 (mp-559463) | 0.4537 | 0.000 | 5 |
MgTlP(H6O5)2 (mp-554894) | 0.4431 | 0.000 | 5 |
RbMgP(H6O5)2 (mp-604725) | 0.4649 | 0.000 | 5 |
MgTlAs(H6O5)2 (mp-556009) | 0.4817 | 0.000 | 5 |
KLiMnP3HO10 (mp-764313) | 0.7449 | 0.046 | 6 |
AlCuH28S2ClO22 (mp-706670) | 0.7093 | 0.007 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.5172 | 0.012 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P H O |
Final Energy/Atom-5.5478 eV |
Corrected Energy-294.7998 eV
-294.7998 eV = -277.3923 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 3.3617 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)