material

LiZnP

ID:

mp-569685

DOI:

10.17188/1275212


Tags: High pressure experimental phase Lithium zinc phosphide (1/1/1)

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
Non-magnetic
Formation Energy / Atom
-0.103 eV

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

Energy Above Hull / Atom
0.448 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
3.80 g/cm3

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

Decomposes To
LiZnP
Band Gap
0.000 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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 221.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 221.5
AlN (mp-661) <0 0 1> <1 1 0> 226.1
AlN (mp-661) <1 0 1> <1 0 0> 191.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 255.8
GaAs (mp-2534) <1 0 0> <1 0 0> 32.0
GaAs (mp-2534) <1 1 0> <1 1 0> 45.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 159.9
GaN (mp-804) <0 0 1> <1 0 0> 159.9
GaN (mp-804) <1 0 1> <1 1 0> 226.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 223.8
SiO2 (mp-6930) <1 0 1> <1 1 0> 135.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 95.9
KCl (mp-23193) <1 1 0> <1 1 0> 180.9
DyScO3 (mp-31120) <0 1 0> <1 0 0> 127.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 63.9
InAs (mp-20305) <1 0 0> <1 0 0> 159.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 32.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 45.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 55.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 45.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> 223.8
CdS (mp-672) <1 0 1> <1 1 1> 221.5
AlN (mp-661) <1 0 0> <1 1 1> 276.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 255.8
TePb (mp-19717) <1 1 0> <1 1 0> 180.9
TePb (mp-19717) <1 1 1> <1 1 1> 221.5
Te2Mo (mp-602) <1 0 1> <1 0 0> 287.7
GaAs (mp-2534) <1 1 1> <1 1 1> 55.4
GaN (mp-804) <1 0 0> <1 0 0> 255.8
GaN (mp-804) <1 1 0> <1 1 0> 90.4
GaN (mp-804) <1 1 1> <1 1 0> 316.5
Ag (mp-124) <1 0 0> <1 0 0> 159.9
Ag (mp-124) <1 1 0> <1 1 0> 271.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 221.5
KCl (mp-23193) <1 0 0> <1 0 0> 159.9
KCl (mp-23193) <1 1 1> <1 1 1> 221.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 90.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 271.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 45.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 159.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 32.0
CdS (mp-672) <0 0 1> <1 0 0> 319.7
CdS (mp-672) <1 0 0> <1 1 0> 316.5
CdS (mp-672) <1 1 1> <1 0 0> 255.8
LiF (mp-1138) <1 0 0> <1 0 0> 32.0
LiF (mp-1138) <1 1 0> <1 1 0> 45.2
LiF (mp-1138) <1 1 1> <1 0 0> 223.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 255.8
GaSe (mp-1943) <0 0 1> <1 1 1> 166.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 64 64 0 0 0
64 30 64 0 0 0
64 64 30 0 0 0
0 0 0 -156 0 0
0 0 0 0 -156 0
0 0 0 0 0 -156
Compliance Tensor Sij (10-12Pa-1)
-17.1 11.7 11.7 0 0 0
11.7 -17.1 11.7 0 0 0
11.7 11.7 -17.1 0 0 0
0 0 0 -6.4 0 0
0 0 0 0 -6.4 0
0 0 0 0 0 -6.4
Shear Modulus GV
-101 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
-37 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
-69 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
8.56
Poisson's Ratio
1.65

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BiO2 (mp-32548) 0.0000 0.101 2
CeH2 (mp-505569) 0.0000 0.000 2
BaCl2 (mp-568662) 0.0000 0.000 2
EuF2 (mp-504731) 0.0000 0.000 2
HfO2 (mp-550893) 0.0000 0.089 2
ZrFeSe (mp-961651) 0.0000 0.270 3
ZrCoAs (mp-961689) 0.0000 0.738 3
YbNiSb (mp-568931) 0.0000 0.000 3
ZrNiSn (mp-924129) 0.0000 0.000 3
TiBiRh (mp-961722) 0.0000 0.467 3
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 Zn P
Final Energy/Atom
-2.9649 eV
Corrected Energy
-8.8946 eV
-8.8946 eV = -8.8946 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44824
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium zinc phosphide (1/1/1)

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)