material

KZnAs

ID:

mp-15687

DOI:

10.17188/1191321


Tags: Potassium zinc arsenide

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
-0.469 eV

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

Energy Above Hull / Atom
0.008 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
KZnAs
Band Gap
0.201 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 298.8
AlN (mp-661) <0 0 1> <0 0 1> 0.001 110.1
Cu (mp-30) <1 1 1> <0 0 1> 0.004 204.4
GaN (mp-804) <0 0 1> <0 0 1> 0.005 62.9
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.006 219.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.006 204.4
KCl (mp-23193) <1 0 0> <1 0 1> 0.007 82.1
C (mp-48) <1 1 1> <1 0 0> 0.008 67.2
Mg (mp-153) <1 0 0> <1 0 0> 0.014 67.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.014 179.3
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.014 191.6
Al (mp-134) <1 0 0> <1 0 1> 0.015 82.1
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.016 164.3
MgO (mp-1265) <1 0 0> <1 0 1> 0.016 54.8
C (mp-48) <0 0 1> <0 0 1> 0.018 15.7
ZnO (mp-2133) <1 1 1> <1 1 1> 0.018 125.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.018 116.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.021 349.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.021 204.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.022 204.4
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.024 194.1
GaAs (mp-2534) <1 0 0> <1 0 1> 0.028 164.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.029 141.5
GaN (mp-804) <1 0 1> <1 0 0> 0.030 134.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.030 77.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.030 62.9
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.033 268.9
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.034 82.1
GaN (mp-804) <1 0 0> <1 0 0> 0.036 67.2
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.037 355.9
ZnO (mp-2133) <1 1 0> <1 0 0> 0.037 89.6
Si (mp-149) <1 0 0> <1 0 1> 0.041 355.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.043 224.1
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.043 156.9
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.046 268.9
C (mp-48) <1 1 0> <1 0 0> 0.047 67.2
PbS (mp-21276) <1 0 0> <1 0 1> 0.047 109.5
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.055 220.1
Ni (mp-23) <1 1 0> <1 1 0> 0.057 155.3
Te2W (mp-22693) <1 0 1> <1 0 0> 0.057 201.7
Ge (mp-32) <1 0 0> <1 0 1> 0.060 164.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.063 155.3
C (mp-66) <1 0 0> <1 0 1> 0.063 164.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.064 224.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.065 349.4
Mg (mp-153) <1 0 1> <0 0 1> 0.084 267.3
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.084 219.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.088 349.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.089 38.8
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.090 167.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
94 28 5 0 0 0
28 94 5 0 0 0
5 5 42 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
11.7 -3.4 -1 0 0 0
-3.4 11.7 -1 0 0 0
-1 -1 24.1 0 0 0
0 0 0 92.2 0 0
0 0 0 0 92.2 0
0 0 0 0 0 30
Shear Modulus GV
24 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
2.03
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 -0.19806
-0.19806 0.19806 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.19806 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
47.31 -0.00 0.00
-0.00 47.31 0.00
0.00 0.00 4.37
Dielectric Tensor εij (total)
53.23 0.00 0.00
0.00 53.22 0.00
0.00 0.00 7.59
Polycrystalline dielectric constant εpoly
(electronic contribution)
33.00
Polycrystalline dielectric constant εpoly
(total)
38.01
Refractive Index n
5.74
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: K_sv Zn As
Final Energy/Atom
-2.8122 eV
Corrected Energy
-8.4365 eV
-8.4365 eV = -8.4365 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43985

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)