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-0.108 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density2.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiP7 + Li3P7 |
Band Gap0.442 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 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 289.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 233.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 152.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 91.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 230.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 76.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 153.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 230.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 274.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 291.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 148.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 346.5 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 229.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 216.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 307.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 91.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 198.0 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 76.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 230.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 91.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 91.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 230.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 198.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 346.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 230.5 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 152.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 230.5 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 289.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 174.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 182.8 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 192.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 174.8 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 152.9 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 274.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 297.0 |
BN (mp-984) | <0 0 1> | <1 1 0> | 289.3 |
BN (mp-984) | <1 0 1> | <1 0 1> | 182.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 291.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 230.5 |
Al (mp-134) | <1 1 0> | <1 0 1> | 91.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 198.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 307.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 230.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 233.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 307.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 307.4 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 182.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 274.2 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 174.8 |
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 | 0.18075 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.24781 | 0.00000 | 0.00000 |
0.24535 | 0.16710 | -0.32553 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.44056 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
11.65 | 0.00 | 0.00 |
0.00 | 13.64 | 0.00 |
0.00 | 0.00 | 16.37 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.03 | 0.00 | 0.00 |
0.00 | 16.40 | 0.00 |
0.00 | 0.00 | 20.34 |
Polycrystalline dielectric constant
εpoly∞
13.89
|
Polycrystalline dielectric constant
εpoly
16.92
|
Refractive Index n3.73 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SnP7Au3 (mp-3245) | 0.5315 | 0.000 | 3 |
Ag3SnP7 (mp-29849) | 0.5196 | 0.000 | 3 |
Na2Zn2O3 (mp-554845) | 0.5598 | 0.000 | 3 |
Na2Zn2Se3 (mp-1024051) | 0.5497 | 0.046 | 3 |
Na2Zn2S3 (mp-1094106) | 0.5449 | 0.041 | 3 |
LiMnOF2 (mp-765334) | 0.6303 | 0.085 | 4 |
LiMn3OF5 (mp-764307) | 0.6065 | 0.069 | 4 |
Li2VOF3 (mp-850895) | 0.6193 | 0.067 | 4 |
Na2Li2CoO4 (mp-763254) | 0.6385 | 0.081 | 4 |
Na2Li2FeO4 (mp-25538) | 0.5608 | 0.193 | 4 |
Sr4N3 (mp-685023) | 0.6947 | 0.191 | 2 |
Re2P5 (mp-27736) | 0.6859 | 0.000 | 2 |
In4Te3 (mp-617281) | 0.6841 | 0.000 | 2 |
LiP5 (mp-2412) | 0.6541 | 0.014 | 2 |
FeS2 (mp-850009) | 0.6534 | 0.503 | 2 |
Li4MnV(WO6)2 (mp-761440) | 0.7100 | 0.049 | 5 |
Li4NbTe2WO12 (mp-763988) | 0.6949 | 0.075 | 5 |
Li4MnNb(WO6)2 (mp-771868) | 0.7479 | 0.027 | 5 |
Li4MnV2WO12 (mp-773239) | 0.7244 | 0.088 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv P |
Final Energy/Atom-4.9368 eV |
Corrected Energy-118.4835 eV
-118.4835 eV = -118.4835 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)