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 OrderingFM |
Formation Energy / Atom-2.545 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + LiPO3 |
Band Gap1.147 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 214.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 154.6 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 216.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 309.2 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 204.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 258.1 |
GaN (mp-804) | <1 1 1> | <1 -1 -1> | 241.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 83.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 190.7 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 199.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 -1> | 272.2 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 272.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 309.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 1> | 133.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 83.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 83.5 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 258.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 254.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 357.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 334.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 334.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 272.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 178.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 154.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 250.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 203.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 321.5 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 254.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 83.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 167.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 250.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 250.5 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 169.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 309.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 208.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 193.5 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 193.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 334.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 271.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 1> | 266.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 285.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 125.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 292.2 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 259.8 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 322.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 257.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 309.3 |
CdS (mp-672) | <1 1 0> | <1 -1 1> | 199.7 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 258.1 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 169.0 |
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) |
|||||
---|---|---|---|---|---|
-0.12426 | 0.03353 | -0.19749 | -0.06824 | 0.12106 | 0.15832 |
0.23222 | 0.21252 | 0.52573 | -0.05137 | 0.03469 | -0.04792 |
0.10227 | 0.03402 | -0.18334 | 0.02875 | -0.09832 | -0.03688 |
Piezoelectric Modulus ‖eij‖max0.66385 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-2.00000 |
2.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.09 | -0.42 | -0.13 |
-0.42 | 3.37 | -0.19 |
-0.13 | -0.19 | 3.52 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.62 | -0.17 | 0.62 |
-0.17 | 8.38 | 0.53 |
0.62 | 0.53 | 7.55 |
Polycrystalline dielectric constant
εpoly∞
3.32
|
Polycrystalline dielectric constant
εpoly
7.85
|
Refractive Index n1.82 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnPO4 (mp-689981) | 0.6373 | 0.093 | 3 |
Co3(P2O7)2 (mp-721926) | 0.5180 | 0.042 | 3 |
CoPO4 (mp-769840) | 0.5841 | 0.201 | 3 |
Cu2P3O10 (mp-26532) | 0.5481 | 0.041 | 3 |
CoPO4 (mp-777906) | 0.6205 | 0.215 | 3 |
LiCu3P3O11 (mp-761248) | 0.3872 | 0.072 | 4 |
LiNi(PO3)3 (mp-765882) | 0.5055 | 0.030 | 4 |
LiMnP2O7 (mp-31960) | 0.1382 | 0.021 | 4 |
LiMnP2O7 (mp-32022) | 0.5096 | 0.182 | 4 |
LiMnP2O7 (mp-540033) | 0.4477 | 0.147 | 4 |
Na2Li2V3P2O13 (mp-853239) | 0.7338 | 0.061 | 5 |
Mg5Al4Fe(SiO4)6 (mp-743769) | 0.5191 | 0.280 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.7233 | 0.046 | 5 |
Li2CuP3(HO5)2 (mp-849277) | 0.5260 | 0.083 | 5 |
LiAg2P3(HO5)2 (mp-695951) | 0.7071 | 0.020 | 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-7.0164 eV |
Corrected Energy-167.5554 eV
-167.5554 eV = -154.3616 eV (uncorrected energy) - 9.8321 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)