material

Li3P7
ID:

mp-28336
DOI:

10.17188/1202459

Tags: Trilithium heptaphosphide

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
-0.360 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
1.98 g/cm3

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

Decomposes To
Stable
Band Gap
1.792 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
P212121 [19]
Hall
P 2ac 2ab
Point Group
222
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

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

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]
ZnO (mp-2133) <1 0 0> <1 0 0> 0.002 104.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.003 225.4
Al (mp-134) <1 1 1> <0 0 1> 0.004 225.4
ZnO (mp-2133) <1 1 0> <0 1 0> 0.005 242.5
Ni (mp-23) <1 1 0> <1 0 0> 0.013 104.4
Al (mp-134) <1 1 0> <1 0 0> 0.016 208.7
BN (mp-984) <1 0 1> <0 0 1> 0.019 300.5
InAs (mp-20305) <1 1 0> <0 1 0> 0.024 161.7
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.024 161.7
SiC (mp-11714) <0 0 1> <1 1 0> 0.025 132.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.025 208.7
SiC (mp-7631) <0 0 1> <1 1 0> 0.025 132.0
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.026 132.0
BN (mp-984) <0 0 1> <0 0 1> 0.026 300.5
C (mp-48) <1 0 1> <0 0 1> 0.026 300.5
C (mp-66) <1 1 0> <0 1 0> 0.027 161.7
SiC (mp-8062) <1 1 1> <1 1 0> 0.027 132.0
SiC (mp-8062) <1 1 0> <0 1 0> 0.028 80.8
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.031 161.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 0> 0.033 161.7
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.035 225.4
Te2W (mp-22693) <0 1 0> <0 1 0> 0.036 161.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.043 75.1
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.044 300.5
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.044 225.4
Au (mp-81) <1 0 0> <1 1 0> 0.045 264.0
CdSe (mp-2691) <1 1 0> <0 1 0> 0.046 161.7
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.046 150.3
Fe2O3 (mp-24972) <1 0 1> <0 1 1> 0.046 220.7
TiO2 (mp-390) <1 1 0> <1 0 0> 0.050 104.4
TiO2 (mp-390) <1 0 1> <0 1 0> 0.053 80.8
GaSb (mp-1156) <1 1 0> <0 1 0> 0.054 161.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.055 300.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.057 225.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.060 208.7
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.061 208.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.064 132.0
PbSe (mp-2201) <1 1 0> <0 1 0> 0.067 161.7
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.070 264.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.073 132.0
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.075 242.5
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.078 208.7
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.093 208.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.097 150.3
GaTe (mp-542812) <1 0 0> <1 1 0> 0.098 132.0
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.109 208.7
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.110 128.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.117 225.4
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.121 208.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.123 225.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
36 16 19 0 0 0
16 34 17 0 0 0
19 17 47 0 0 0
0 0 0 11 0 0
0 0 0 0 16 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
39.3 -13.1 -11.3 0 0 0
-13.1 39.2 -8.5 0 0 0
-11.3 -8.5 28.8 0 0 0
0 0 0 91.9 0 0
0 0 0 0 62 0
0 0 0 0 0 89.3
Shear Modulus GV
12 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.11202 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.12726 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.11161
Piezoelectric Modulus ‖eij‖max
0.12726 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
6.74 0.00 0.00
0.00 6.69 0.00
0.00 0.00 6.62
Dielectric Tensor εij (total)
10.10 0.00 0.00
0.00 11.23 0.00
0.00 0.00 11.58
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
6.68
Polycrystalline dielectric constant εpoly
(total)
10.97
Refractive Index n
2.59
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li3VS4 (mp-768423) 0.5689 0.083 3
Li3BiS3 (mp-753444) 0.5673 0.059 3
Li4CoO4 (mp-779940) 0.4698 0.098 3
Li3FeS3 (mp-752670) 0.5729 0.164 3
Cd2PCl2 (mp-31276) 0.5474 0.015 3
Li2CoOF3 (mp-782715) 0.4862 0.077 4
KLi3PbO4 (mp-559106) 0.6467 0.000 4
Li6Ti2S6O (mp-770212) 0.5227 0.051 4
Li8Co3NiO8 (mp-764388) 0.6657 0.107 4
Li8FeCo3O8 (mp-764400) 0.6096 0.107 4
AgP2 (mp-8200) 0.5850 0.015 2
Bi2O3 (mp-23262) 0.5642 0.000 2
In4Te3 (mp-617281) 0.5806 0.000 2
MgSi2 (mp-1073268) 0.5759 0.195 2
In4Se3 (mp-19932) 0.5532 0.027 2
Sr2AlCr2GaO7 (mvc-312) 0.6993 0.186 5
Sr2AlGaCo2O7 (mvc-3397) 0.7283 0.319 5
Sr2AlGaFe2O7 (mvc-13325) 0.7129 0.448 5
LiCaMgSiN3 (mp-1020108) 0.5708 0.000 5
Si (mp-676011) 0.7138 0.447 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv P
Final Energy/Atom
-4.7216 eV
Corrected Energy
-188.8621 eV
-188.8621 eV = -188.8621 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 60774
Submitted by
User remarks:
  • Trilithium heptaphosphide

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)