Final Magnetic Moment0.018 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.088 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.412 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. |
Density3.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 + MnO |
Band Gap1.830 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 MauguinPna21 [33] |
HallP 2c 2n |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 263.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 202.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 270.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 84.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 202.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 87.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 279.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 167.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 169.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 253.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 252.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 225.9 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 253.4 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 301.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 169.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 202.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 167.5 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 301.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 169.0 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 334.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 67.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 50.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 135.4 |
BN (mp-984) | <1 0 1> | <1 1 0> | 263.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 67.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 101.1 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 279.1 |
Al (mp-134) | <1 1 1> | <0 1 1> | 225.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 101.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 87.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 252.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 334.9 |
TeO2 (mp-2125) | <1 1 1> | <1 0 0> | 203.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 279.1 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 334.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 223.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 203.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 203.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 151.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 55.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 263.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 252.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 167.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 75.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 263.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 253.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 151.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 202.2 |
C (mp-66) | <1 1 1> | <1 1 0> | 87.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 135.4 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.07281 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.18257 | 0.00000 | 0.00000 |
0.07218 | 0.08661 | 0.03864 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.18257 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.20 | 0.00 | 0.00 |
0.00 | 3.26 | 0.00 |
0.00 | 0.00 | 3.28 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.30 | 0.00 | 0.00 |
0.00 | 10.89 | 0.00 |
0.00 | 0.00 | 8.58 |
Polycrystalline dielectric constant
εpoly∞
3.25
|
Polycrystalline dielectric constant
εpoly
9.59
|
Refractive Index n1.80 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb2MgH4 (mp-974586) | 0.5668 | 0.083 | 3 |
Mn4P2O9 (mp-770499) | 0.5951 | 0.015 | 3 |
Ca2SiO4 (mp-758006) | 0.5440 | 0.058 | 3 |
Cr(AgO2)2 (mp-557056) | 0.5201 | 0.023 | 3 |
Mn(AgO2)2 (mp-554049) | 0.5708 | 0.185 | 3 |
Li2CrPO6 (mp-779944) | 0.4499 | 0.081 | 4 |
Li4V(PO4)2 (mp-766851) | 0.4854 | 0.048 | 4 |
Li2VPO6 (mp-617172) | 0.4667 | 0.014 | 4 |
LiMnPO4 (mp-861536) | 0.4786 | 0.070 | 4 |
LiCrPO4 (mp-761397) | 0.4804 | 0.075 | 4 |
Li5Mn3Cr(PO4)4 (mp-764909) | 0.4601 | 0.091 | 5 |
Li4Cu3Bi(PO4)4 (mp-765628) | 0.5109 | 0.070 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.5497 | 0.077 | 5 |
Li5Co2Cu2(PO4)4 (mp-766608) | 0.4888 | 0.061 | 5 |
Li4Cu3Sn(PO4)4 (mp-849752) | 0.5198 | 0.077 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7255 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-5.9226 eV |
Corrected Energy-240.7074 eV
-240.7074 eV = -213.2148 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 13.4468 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)