Final Magnetic Moment0.001 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-1.989 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTlP(HO2)2 + TlP5 + Li3PO4 + Tl + H2O |
Band Gap3.991 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 198.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 142.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 250.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 85.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 312.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 83.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 83.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 235.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 341.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 83.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 167.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 85.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 157.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 312.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 170.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 235.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 227.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 314.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 255.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 369.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 284.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 235.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 142.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 85.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 28.4 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 217.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 250.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 227.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 161.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 161.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 314.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 157.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 241.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 284.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 284.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 161.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 235.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 369.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 170.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 341.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 142.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 312.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 217.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 161.2 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 225.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 227.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 142.1 |
MoS2 (mp-1434) | <1 1 1> | <0 1 0> | 235.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.12030 | 0.00000 | -0.10833 |
-0.05012 | 0.03591 | -0.06152 | 0.00000 | -0.03561 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.12309 | 0.00000 | 0.03757 |
Piezoelectric Modulus ‖eij‖max0.18209 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.31 | 0.00 | 0.07 |
0.00 | 3.29 | 0.00 |
0.07 | 0.00 | 3.39 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.50 | 0.00 | -1.50 |
0.00 | 13.09 | 0.00 |
-1.50 | 0.00 | 15.20 |
Polycrystalline dielectric constant
εpoly∞
3.33
|
Polycrystalline dielectric constant
εpoly
12.59
|
Refractive Index n1.82 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PH4N3 (mp-28892) | 0.5349 | 0.000 | 3 |
PHN2 (mp-35220) | 0.5085 | 0.002 | 3 |
PHN2 (mp-697139) | 0.5050 | 0.000 | 3 |
Hg9(AsO4)4 (mp-541164) | 0.5841 | 0.013 | 3 |
Hg9(PO4)4 (mp-542054) | 0.6013 | 0.014 | 3 |
NaLiSO4 (mp-6783) | 0.5831 | 0.000 | 4 |
InH4NCl4 (mp-863731) | 0.5966 | 0.000 | 4 |
Li2H2SO5 (mp-23849) | 0.5912 | 0.011 | 4 |
BH3NF3 (mp-24160) | 0.6055 | 0.000 | 4 |
BiB2O4F (mp-558753) | 0.5911 | 0.000 | 4 |
H34C19 (mp-866659) | 0.7258 | 0.060 | 2 |
H34C19 (mp-30168) | 0.7383 | 0.055 | 2 |
Se2O5 (mp-27358) | 0.7162 | 0.000 | 2 |
LiMnPH2O5 (mp-780580) | 0.6197 | 0.068 | 5 |
LiFePH2O5 (mp-850403) | 0.5547 | 0.198 | 5 |
LiBeH4NF4 (mp-706611) | 0.5672 | 0.025 | 5 |
LiAlSiH2O5 (mp-697020) | 0.6036 | 0.013 | 5 |
LiH2SNO3 (mp-699450) | 0.6031 | 0.128 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.6578 | 0.053 | 6 |
Na4Al3Si3B(HO3)4 (mp-694981) | 0.6294 | 0.000 | 6 |
NaSnPHO4F (mp-766448) | 0.6211 | 0.015 | 6 |
Na4Ga3Si3B(HO3)4 (mp-534870) | 0.6570 | 0.000 | 6 |
ZnGaP2H4NO8 (mp-721013) | 0.6377 | 0.009 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.6996 | 0.038 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Tl_d P H O |
Final Energy/Atom-5.6547 eV |
Corrected Energy-83.3795 eV
-83.3795 eV = -79.1658 eV (uncorrected energy) - 4.2137 eV (MP Anion 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)