Final Magnetic Moment0.179 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.822 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.106 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 ToLi4P2O7 + LiTi2(PO4)3 + LiPO3 + P |
Band Gap0.103 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 [2] |
Hall-P 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 278.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 281.5 |
GaN (mp-804) | <0 0 1> | <1 -1 1> | 135.0 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 169.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 205.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 201.1 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 240.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 241.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 237.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 279.1 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 -1> | 249.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 201.1 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 278.1 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 281.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 283.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 281.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 317.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 1> | 270.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 240.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 1> | 270.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 142.7 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 278.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 167.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 240.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 240.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 113.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 254.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 333.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 201.1 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 254.0 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 226.4 |
CdS (mp-672) | <1 1 0> | <1 -1 0> | 254.0 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 167.4 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 240.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 329.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 113.2 |
Te2W (mp-22693) | <0 1 0> | <1 -1 0> | 317.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 281.5 |
Te2W (mp-22693) | <1 0 0> | <0 1 -1> | 297.1 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 221.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 178.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 223.3 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 0> | 190.5 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 111.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 176.9 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 178.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 237.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 142.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 281.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 329.3 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr3(P2O7)2 (mp-569271) | 0.4433 | 0.001 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.4457 | 0.001 | 3 |
V6P7O24 (mp-32423) | 0.4406 | 0.036 | 3 |
Ni2P3O10 (mp-25610) | 0.4525 | 0.052 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4456 | 0.366 | 3 |
LiFe(SO4)2 (mp-850472) | 0.3555 | 0.025 | 4 |
ZnP2WO7 (mvc-5625) | 0.3473 | 0.293 | 4 |
LiP2WO7 (mp-763367) | 0.2215 | 0.042 | 4 |
LiMnP2O7 (mp-777068) | 0.3506 | 0.168 | 4 |
Li2Mn(PO3)4 (mp-31964) | 0.3519 | 0.188 | 4 |
CrO2 (mvc-11581) | 0.7192 | 0.351 | 2 |
Cr5O12 (mp-19575) | 0.6986 | 0.142 | 2 |
VO2 (mvc-6918) | 0.6609 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6429 | 0.387 | 2 |
Li2MnV(PO4)3 (mp-771372) | 0.3581 | 0.240 | 5 |
Li2MnV(PO4)3 (mp-770179) | 0.3344 | 0.039 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.2812 | 0.058 | 5 |
Na2ZrCo(P2O7)2 (mp-19187) | 0.3207 | 0.030 | 5 |
Na2ZrCo(P2O7)2 (mp-562673) | 0.3229 | 0.030 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.5120 | 0.046 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5075 | 0.003 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5152 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5082 | 0.028 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.4911 | 0.046 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5250 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv P O |
Final Energy/Atom-7.3996 eV |
Corrected Energy-172.4085 eV
Uncorrected energy = -162.7905 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -172.4085 eV
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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)