material

KZnP

ID:

mp-7437

DOI:

10.17188/1288061


Tags: Potassium zinc phosphide (1/1/1)

Material Details

Final Magnetic Moment
0.001 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
-0.458 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
2.99 g/cm3

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

Decomposes To
Stable
Band Gap
0.840 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 12160 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 43.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.009 219.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.009 211.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.014 253.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.018 58.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.022 58.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.031 102.2
C (mp-66) <1 0 0> <0 0 1> 0.034 102.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.036 306.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.036 211.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.039 306.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.052 306.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.057 84.5
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.060 338.1
Ni (mp-23) <1 1 1> <0 0 1> 0.061 189.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.062 306.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.069 277.4
C (mp-48) <1 0 1> <0 0 1> 0.073 335.8
WS2 (mp-224) <1 1 0> <0 0 1> 0.073 233.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.079 306.6
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.088 313.0
GaTe (mp-542812) <1 0 1> <0 0 1> 0.097 292.0
Ge (mp-32) <1 0 0> <1 0 0> 0.098 169.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.099 189.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.101 126.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.108 306.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.109 277.4
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.111 295.8
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.111 313.0
Mg (mp-153) <1 0 0> <1 0 0> 0.115 84.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.117 233.6
Ge (mp-32) <1 1 1> <0 0 1> 0.124 58.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.133 233.6
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.133 233.6
GaSb (mp-1156) <1 1 0> <0 0 1> 0.134 219.0
PbSe (mp-2201) <1 1 0> <0 0 1> 0.135 219.0
CdSe (mp-2691) <1 1 0> <0 0 1> 0.137 219.0
GaN (mp-804) <1 0 0> <1 0 0> 0.137 84.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.138 175.2
AlN (mp-661) <0 0 1> <0 0 1> 0.138 58.4
KP(HO2)2 (mp-23959) <1 0 0> <1 1 1> 0.138 223.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.141 277.4
BN (mp-984) <0 0 1> <0 0 1> 0.142 102.2
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.142 262.8
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.146 219.6
Ge (mp-32) <1 1 0> <0 0 1> 0.149 233.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.150 253.6
AlN (mp-661) <1 0 1> <0 0 1> 0.151 248.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.153 189.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.153 169.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
110 29 9 0 0 0
29 110 9 0 0 0
9 9 47 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
9.8 -2.5 -1.4 0 0 0
-2.5 9.8 -1.4 0 0 0
-1.4 -1.4 21.8 0 0 0
0 0 0 64.2 0 0
0 0 0 0 64.2 0
0 0 0 0 0 24.6
Shear Modulus GV
29 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
1.51
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
10.59 -0.00 0.00
-0.00 10.59 0.00
0.00 0.00 4.37
Dielectric Tensor εij (total)
15.66 -0.00 0.00
-0.00 15.66 0.00
0.00 0.00 7.83
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.52
Polycrystalline dielectric constant εpoly
(total)
13.05
Refractive Index n
2.92
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KZnAs (mp-7421) 0.1686 0.000 3
KZnAs (mp-15687) 0.0944 0.008 3
BaAlSi (mp-13149) 0.2588 0.000 3
LiBC (mp-9244) 0.1154 0.000 3
KZnSb (mp-10161) 0.2993 0.010 3
BaSi2 (mp-7701) 0.2234 0.036 2
PuB2 (mp-580) 0.0524 0.020 2
CaB2 (mp-1009695) 0.0360 0.192 2
YbB2 (mp-10145) 0.0428 0.179 2
SmB2 (mp-10141) 0.2186 0.128 2
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: K_sv Zn P
Final Energy/Atom
-3.0525 eV
Corrected Energy
-18.3150 eV
Uncorrected energy = -18.3150 eV Corrected energy = -18.3150 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 12160
Submitted by
User remarks:
  • Potassium 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)