material

LiZnP

ID:

mp-10182

DOI:

10.17188/1186709


Tags: Lithium zinc phosphide

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
-0.551 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
3.60 g/cm3

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

Decomposes To
Stable
Band Gap
1.339 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
Ge (mp-32) <1 0 0> <1 0 0> 0.001 33.2
Ge (mp-32) <1 1 0> <1 1 0> 0.001 46.9
Ge (mp-32) <1 1 1> <1 1 1> 0.001 57.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 281.3
C (mp-66) <1 0 0> <1 0 0> 0.002 165.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.003 33.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.003 46.9
GaAs (mp-2534) <1 1 1> <1 1 1> 0.003 57.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.003 229.7
AlN (mp-661) <0 0 1> <1 1 1> 0.005 229.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.009 187.5
InSb (mp-20012) <1 1 1> <1 1 1> 0.009 229.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.012 33.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.012 46.9
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.012 57.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.014 93.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.014 33.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.014 187.5
CdTe (mp-406) <1 1 1> <1 1 1> 0.014 229.7
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.014 232.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.014 46.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.019 66.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.019 93.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.021 140.7
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.028 265.2
LiF (mp-1138) <1 1 1> <1 0 0> 0.032 232.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.037 165.8
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.037 140.7
Ni (mp-23) <1 1 0> <1 1 0> 0.042 140.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.047 57.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.049 93.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.052 57.4
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.053 229.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.054 232.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.054 232.1
GaN (mp-804) <0 0 1> <1 1 1> 0.059 172.3
C (mp-48) <0 0 1> <1 1 0> 0.061 281.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.064 229.7
BN (mp-984) <0 0 1> <1 0 0> 0.066 265.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.068 165.8
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.069 165.8
Cu (mp-30) <1 0 0> <1 0 0> 0.076 66.3
AlN (mp-661) <1 0 1> <1 0 0> 0.081 198.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.083 265.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.086 328.2
Si (mp-149) <1 0 0> <1 0 0> 0.089 265.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.090 265.2
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.098 328.2
Al (mp-134) <1 0 0> <1 0 0> 0.101 33.2
Al (mp-134) <1 1 0> <1 1 0> 0.104 46.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
128 34 34 0 0 0
34 128 34 0 0 0
34 34 128 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
8.8 -1.9 -1.9 0 0 0
-1.9 8.8 -1.9 0 0 0
-1.9 -1.9 8.8 0 0 0
0 0 0 18.3 0 0
0 0 0 0 18.3 0
0 0 0 0 0 18.3
Shear Modulus GV
51 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.19

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.69049 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.69049 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.69049
Piezoelectric Modulus ‖eijmax
0.39866 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
10.07 0.00 0.00
0.00 10.07 0.00
0.00 0.00 10.07
Dielectric Tensor εij (total)
16.32 0.00 -0.00
0.00 16.32 -0.00
-0.00 -0.00 16.32
Polycrystalline dielectric constant εpoly
(electronic contribution)
10.07
Polycrystalline dielectric constant εpoly
(total)
16.32
Refractive Index n
3.17
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv P Zn
Final Energy/Atom
-3.4133 eV
Corrected Energy
-10.2399 eV
-10.2399 eV = -10.2399 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 642242

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)