material

LiTiPO5

ID:

mp-6668

DOI:

10.17188/1272686


Tags: Lithium titanium phosphate(V) oxide - LT Lithium oxotitanium phosphate(V) Lithium titanium oxophosphate Lithium titanium oxide phosphate(V) - LT

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-3.063 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
3.11 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
3.059 eV

In 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.

Space Group

Hermann Mauguin
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <1 0 0> <0 1 1> 0.003 67.6
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.005 217.6
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.023 141.9
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.026 217.6
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.037 165.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.042 275.1
Te2W (mp-22693) <0 1 1> <1 1 1> 0.048 174.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.056 220.1
SiC (mp-8062) <1 1 0> <0 1 0> 0.057 241.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.058 220.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.058 220.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.060 330.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.062 55.0
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.067 217.6
LaF3 (mp-905) <0 0 1> <1 0 0> 0.068 275.1
GaN (mp-804) <0 0 1> <0 0 1> 0.069 141.9
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.072 217.6
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.072 338.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.073 55.0
LaF3 (mp-905) <1 0 1> <0 0 1> 0.075 141.9
C (mp-48) <1 0 1> <0 0 1> 0.075 236.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.076 141.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.076 141.9
CdS (mp-672) <0 0 1> <1 0 1> 0.076 217.6
AlN (mp-661) <1 0 0> <1 1 1> 0.086 174.3
C (mp-48) <1 0 0> <1 0 1> 0.088 290.2
TiO2 (mp-390) <1 0 0> <1 1 0> 0.088 73.2
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.095 141.9
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.099 338.0
C (mp-66) <1 0 0> <1 0 0> 0.099 220.1
Ni (mp-23) <1 1 1> <0 0 1> 0.103 189.1
Cu (mp-30) <1 0 0> <1 0 0> 0.107 220.1
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.109 141.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.116 220.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.118 330.1
Mg (mp-153) <0 0 1> <0 0 1> 0.119 141.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.120 189.1
Mg (mp-153) <1 0 0> <0 1 1> 0.123 67.6
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.133 87.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.134 55.0
KP(HO2)2 (mp-23959) <1 0 1> <0 1 1> 0.136 135.2
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.138 141.9
KCl (mp-23193) <1 0 0> <0 1 1> 0.145 202.8
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.148 217.6
BN (mp-984) <0 0 1> <1 0 1> 0.151 217.6
GaSe (mp-1943) <1 0 1> <1 0 0> 0.157 275.1
AlN (mp-661) <1 1 0> <1 0 1> 0.157 217.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.161 275.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.174 220.1
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.175 217.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
149 59 63 0 0 0
59 121 60 0 0 0
63 60 274 0 0 0
0 0 0 47 0 0
0 0 0 0 69 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
8.6 -3.6 -1.2 0 0 0
-3.6 10.7 -1.5 0 0 0
-1.2 -1.5 4.3 0 0 0
0 0 0 21.5 0 0
0 0 0 0 14.6 0
0 0 0 0 0 15.4
Shear Modulus GV
60 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
96 GPa
Elastic Anisotropy
0.61
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Li_sv O P Ti_pv
Final Energy/Atom
-7.6104 eV
Corrected Energy
-257.5774 eV
-257.5774 eV = -243.5316 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 172584
  • 153522
  • 78106
  • 39534

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)