Final Magnetic Moment9.000 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-2.498 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + LiMnPO4 |
Band Gap0.285 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 [5] |
HallC 2y |
Point Group2 |
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 0> | <0 0 1> | 154.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 219.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 256.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 256.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 146.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 292.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 205.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 219.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 269.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 308.8 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 269.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 256.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 260.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 219.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 219.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.3 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 219.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 292.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 256.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 219.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 256.7 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 219.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 269.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 256.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 146.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 292.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 146.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 205.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 256.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 154.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 313.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 219.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 51.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 308.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 146.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 208.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 219.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 260.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 256.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 219.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 219.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 205.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 219.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 219.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 73.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 154.0 |
BN (mp-984) | <1 1 1> | <1 1 1> | 269.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 260.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 219.0 |
BN (mp-984) | <1 1 0> | <1 1 1> | 269.2 |
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 | -0.04141 | 0.00000 | 0.05193 |
1.08834 | 0.48772 | -0.06074 | 0.00000 | 0.42234 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.11789 | 0.00000 | -0.40345 |
Piezoelectric Modulus ‖eij‖max1.26666 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.82 | 0.00 | -0.06 |
0.00 | 6.34 | 0.00 |
-0.06 | 0.00 | 5.65 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.37 | 0.00 | 0.55 |
0.00 | 16.29 | 0.00 |
0.55 | 0.00 | 11.31 |
Polycrystalline dielectric constant
εpoly∞
5.94
|
Polycrystalline dielectric constant
εpoly
11.99
|
Refractive Index n2.44 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3(PO4)2 (mp-557920) | 0.3638 | 0.000 | 3 |
Li2Cr2O7 (mp-772586) | 0.6177 | 0.056 | 3 |
Fe3(SiO4)2 (mp-850744) | 0.6058 | 0.104 | 3 |
Rb2MgH4 (mp-644244) | 0.5945 | 0.144 | 3 |
Li4P2O7 (mp-1020666) | 0.5768 | 0.620 | 3 |
LiFe2(PO4)2 (mp-767831) | 0.2985 | 0.031 | 4 |
LiCo2(PO4)2 (mp-767254) | 0.3123 | 0.026 | 4 |
LiFe2(PO4)2 (mp-767228) | 0.2238 | 0.044 | 4 |
LiMn2(PO4)2 (mp-767227) | 0.1980 | 0.218 | 4 |
LiNi2(PO4)2 (mp-767470) | 0.2684 | 0.100 | 4 |
CeSe2 (mp-1080359) | 0.6656 | 0.507 | 2 |
Zn2P2HNO8 (mp-707891) | 0.6835 | 0.533 | 5 |
KLiZnP2O7 (mp-554164) | 0.4980 | 0.000 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.6905 | 0.003 | 5 |
Cs2Li2B2P4O15 (mp-1019606) | 0.7263 | 0.000 | 5 |
RbZn2P2HO8 (mp-24683) | 0.6785 | 0.000 | 5 |
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-7.2418 eV |
Corrected Energy-102.9748 eV
Uncorrected energy = -94.1428 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -102.9748 eV
|
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)