material

Li3PO4

ID:

mp-13725

DOI:

10.17188/1189731


Tags: Lithiophosphate low Trilithium phosphate(V)

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
NM
Formation Energy / Atom
-2.767 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
2.39 g/cm3

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

Decomposes To
Stable
Band Gap
5.818 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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 10257 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
Te2W (mp-22693) <1 1 0> <1 1 0> 0.000 223.3
LaF3 (mp-905) <1 0 0> <1 1 0> 0.003 267.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.005 52.1
Au (mp-81) <1 0 0> <1 0 1> 0.006 209.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.007 163.6
InAs (mp-20305) <1 0 0> <0 1 0> 0.010 152.0
MgAl2O4 (mp-3536) <1 0 0> <0 1 1> 0.010 200.2
LiF (mp-1138) <1 0 0> <0 1 1> 0.011 200.2
GaAs (mp-2534) <1 1 1> <1 0 0> 0.012 229.0
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.013 229.0
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.014 167.3
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.014 152.0
CdSe (mp-2691) <1 1 0> <1 0 0> 0.014 163.6
GaSb (mp-1156) <1 1 0> <1 0 0> 0.016 163.6
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.017 125.5
Ge (mp-32) <1 0 0> <0 1 1> 0.017 200.2
Ge (mp-32) <1 1 1> <1 0 0> 0.019 229.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.019 163.6
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.022 125.5
PbSe (mp-2201) <1 1 0> <1 0 0> 0.022 163.6
Au (mp-81) <1 1 0> <1 1 0> 0.023 223.3
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.024 206.8
ZnO (mp-2133) <1 1 0> <0 0 1> 0.025 182.5
SiC (mp-8062) <1 0 0> <0 1 0> 0.026 152.0
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.027 130.4
C (mp-48) <0 0 1> <1 0 0> 0.028 130.8
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.029 280.3
BN (mp-984) <1 1 1> <0 1 1> 0.029 240.3
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.031 163.6
C (mp-48) <1 1 1> <1 0 1> 0.031 167.3
Ni (mp-23) <1 1 0> <0 0 1> 0.033 52.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.035 182.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.036 163.6
Al (mp-134) <1 1 0> <0 0 1> 0.037 208.6
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.038 160.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.038 182.5
SiC (mp-8062) <1 1 1> <1 1 0> 0.039 134.0
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.039 167.3
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.043 125.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.045 134.0
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.049 125.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.049 208.6
CdS (mp-672) <0 0 1> <0 0 1> 0.051 182.5
Ag (mp-124) <1 1 0> <1 1 0> 0.051 223.3
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.052 286.8
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.053 155.1
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.054 152.0
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.055 320.4
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.056 83.7
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.058 209.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
132 50 34 0 0 0
50 123 38 0 0 0
34 38 134 0 0 0
0 0 0 47 0 0
0 0 0 0 37 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
9.2 -3.3 -1.4 0 0 0
-3.3 10.1 -2 0 0 0
-1.4 -2 8.4 0 0 0
0 0 0 21.4 0 0
0 0 0 0 27.1 0
0 0 0 0 0 23.8
Shear Modulus GV
43 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.25

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.28022 -0.27722 0.52899 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.65970 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.49 0.00 0.00
0.00 2.51 0.00
0.00 0.00 2.53
Dielectric Tensor εij (total)
5.25 0.00 0.00
0.00 5.52 0.00
0.00 0.00 5.93
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.51
Polycrystalline dielectric constant εpoly
(total)
5.56
Refractive Index n
1.59
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3VO4 (mp-780545) 0.2275 0.000 3
Na3AsO4 (mp-756044) 0.1543 0.000 3
Na3VO4 (mp-764673) 0.2825 0.019 3
Ag3PS4 (mp-12459) 0.3291 0.000 3
VAg3O4 (mp-19412) 0.2893 0.000 3
Li2FeSiO4 (mp-764346) 0.1458 0.017 4
Li5Cu(PO4)2 (mp-779046) 0.1402 0.034 4
Li2MnSiO4 (mp-849394) 0.1457 0.007 4
Na3MoNO3 (mp-19105) 0.1455 0.015 4
Li2FeSiO4 (mp-763629) 0.1543 0.017 4
ZnP2 (mp-2782) 0.5727 0.000 2
ZnP2 (mp-680550) 0.5707 0.188 2
Si3H (mp-995193) 0.5240 0.032 2
ZnP2 (mp-11025) 0.5743 0.000 2
Si3H (mp-1040468) 0.5176 0.046 2
Si (mp-16220) 0.7019 0.340 1
Si (mp-971661) 0.5562 0.082 1
C (mp-1078845) 0.6352 0.265 1
C (mp-1080826) 0.6587 0.298 1
Si (mp-1095269) 0.6628 0.090 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

For the equilibrium experiments Li3PO4, Li4P2O7, LiPO3, Cu2O, Cu, and CuII3(PO4)2 as starting materials were ground in an agate mortar according to the desired stoichiometric ratio and placed in the d [...]
LiSiPO is the solid solution of Li3PO4 with 50mol% Li4SiO4, which was used as lithium ion solid electrolyte. Appropriate amounts of the starting materials Li4SiO4 (Aldrich-Chemie) and Li3PO4 (ChemPur [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Li3PO4.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv O P
Final Energy/Atom
-6.2754 eV
Corrected Energy
-106.0250 eV
-106.0250 eV = -100.4067 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 10257
Submitted by
User remarks:
  • Lithiophosphate low
  • Trilithium phosphate(V)

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)