Final Magnetic Moment0.000 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-0.192 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density2.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3P7 + LiP7 |
Band Gap1.208 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 296.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 249.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 352.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 264.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 352.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 308.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 308.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 208.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 308.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 140.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 220.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 264.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 352.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 210.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 197.5 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 246.6 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 246.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 352.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 352.9 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 249.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 197.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 296.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 44.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 220.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 88.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 132.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 308.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 277.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 220.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 88.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 352.9 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 197.5 |
Al (mp-134) | <1 0 0> | <0 1 0> | 277.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 220.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 308.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 176.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 246.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 44.1 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 246.6 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 296.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 296.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 264.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 352.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 296.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 220.6 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 277.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 44.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 220.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 308.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 138.7 |
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 | -0.35890 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.03792 | 0.00000 | 0.00000 |
0.02211 | 0.21377 | 0.44540 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.49454 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.78 | 0.00 | 0.00 |
0.00 | 10.84 | 0.00 |
0.00 | 0.00 | 11.13 |
Dielectric Tensor εij (total) |
||
---|---|---|
19.73 | 0.00 | 0.00 |
0.00 | 13.03 | 0.00 |
0.00 | 0.00 | 13.05 |
Polycrystalline dielectric constant
εpoly∞
10.59
|
Polycrystalline dielectric constant
εpoly
15.27
|
Refractive Index n3.25 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hg3(SF)2 (mp-7580) | 0.6603 | 0.000 | 3 |
Cu3SbS3 (mp-17691) | 0.5918 | 0.019 | 3 |
AgSbS2 (mp-3922) | 0.6535 | 0.000 | 3 |
ZnSnO2 (mvc-2430) | 0.5133 | 0.199 | 3 |
Ag3SbS3 (mp-4515) | 0.5386 | 0.001 | 3 |
Ca2YSbO5 (mvc-6159) | 0.7036 | 0.164 | 4 |
AgHgAsS3 (mp-6215) | 0.7400 | 0.000 | 4 |
NaNb(CuS2)2 (mp-6181) | 0.7198 | 0.016 | 4 |
K2Li2NiO4 (mp-764414) | 0.7133 | 0.067 | 4 |
AgAsPbS3 (mp-22665) | 0.7199 | 0.000 | 4 |
GaSe (mp-568128) | 0.6440 | 0.399 | 2 |
LiP5 (mp-32760) | 0.6541 | 0.099 | 2 |
InS (mp-19795) | 0.6791 | 0.000 | 2 |
InSe (mp-21405) | 0.5903 | 0.036 | 2 |
InSe (mp-20485) | 0.6861 | 0.003 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv P |
Final Energy/Atom-5.0217 eV |
Corrected Energy-120.5212 eV
-120.5212 eV = -120.5212 eV (uncorrected energy)
|
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)