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-2.431 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2MnP2O7 + Li4P2O7 + LiP(HO2)2 + MnPH2O5 + LiMnPO4 |
Band Gap0.549 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 283.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 -1> | 275.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 206.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 264.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 123.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 264.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 253.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 329.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 288.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 91.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 170.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 151.1 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 207.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 264.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 329.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 264.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 253.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 247.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 226.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 316.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 183.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 225.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 300.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 163.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 188.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 274.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 264.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 340.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 91.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 329.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 91.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 274.6 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 244.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 206.1 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 220.3 |
CdS (mp-672) | <1 1 0> | <1 -1 1> | 238.5 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 233.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 188.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 216.6 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 206.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 275.4 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 264.5 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 183.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 247.3 |
Te2Mo (mp-602) | <1 0 0> | <1 -1 0> | 276.2 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 244.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 244.5 |
Ag (mp-124) | <1 1 1> | <0 1 -1> | 330.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 151.1 |
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) |
|||||
---|---|---|---|---|---|
-0.27759 | -0.09003 | -0.06429 | -0.04055 | -0.10081 | -0.16820 |
-0.34619 | -0.18819 | -0.07438 | -0.15048 | -0.07544 | -0.16296 |
-0.07361 | -0.02316 | -0.01245 | 0.01157 | -0.02205 | -0.03744 |
Piezoelectric Modulus ‖eij‖max0.58666 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
2.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.50 | -0.75 | 0.55 |
-0.75 | 3.69 | -0.44 |
0.55 | -0.44 | 3.78 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.18 | 0.30 | -0.05 |
0.30 | 8.84 | -0.49 |
-0.05 | -0.49 | 8.18 |
Polycrystalline dielectric constant
εpoly∞
3.66
|
Polycrystalline dielectric constant
εpoly
8.73
|
Refractive Index n1.91 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3V5O12 (mp-777032) | 0.7288 | 0.029 | 3 |
Ag2Ge2O5 (mp-554988) | 0.6548 | 0.033 | 3 |
Cr5(PO4)4 (mp-540446) | 0.6154 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.6234 | 0.007 | 3 |
LiNiPO4 (mp-766639) | 0.5546 | 0.089 | 4 |
Li7V7(P4O17)2 (mp-773945) | 0.5638 | 0.129 | 4 |
Li2Cr2P2O9 (mp-761438) | 0.5954 | 0.079 | 4 |
Li2V(PO4)2 (mp-540312) | 0.6074 | 0.056 | 4 |
Li3CrP2O9 (mp-850889) | 0.5993 | 0.087 | 4 |
LiMn2P2HO8 (mp-779995) | 0.5490 | 0.036 | 5 |
LiFe2P2HO8 (mp-773622) | 0.4834 | 0.035 | 5 |
Li4Ni2P4H3O16 (mp-850115) | 0.2910 | 0.054 | 5 |
Li2VP2HO8 (mp-780927) | 0.5445 | 0.041 | 5 |
Li4Cr2P4H3O16 (mp-774141) | 0.5368 | 0.033 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.6245 | 0.054 | 6 |
Li2MnVP2(HO5)2 (mp-776798) | 0.6863 | 0.038 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6549 | 0.000 | 6 |
Li2MnVP2(HO5)2 (mp-777091) | 0.6838 | 0.030 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6355 | 0.000 | 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-6.6346 eV |
Corrected Energy-207.0010 eV
-207.0010 eV = -192.4027 eV (uncorrected energy) - 11.2366 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)