material

KZnAs

ID:

mp-7421

DOI:

10.17188/1287959


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
-0.477 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
3.62 g/cm3

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

Decomposes To
Stable
Band Gap
0.276 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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <1 1 0> <1 0 0> 0.000 133.4
C (mp-48) <0 0 1> <0 0 1> 0.001 15.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 205.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 205.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 205.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.005 231.1
AlN (mp-661) <0 0 1> <0 0 1> 0.007 110.6
C (mp-48) <1 0 1> <0 0 1> 0.007 300.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.008 300.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.009 77.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.012 300.2
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.013 141.6
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.020 221.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.021 311.4
Cu (mp-30) <1 1 1> <0 0 1> 0.028 205.4
GaN (mp-804) <1 1 0> <1 1 0> 0.030 231.1
GaN (mp-804) <1 0 0> <1 0 0> 0.030 133.4
GaN (mp-804) <0 0 1> <0 0 1> 0.031 63.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.032 154.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.036 205.4
MgO (mp-1265) <1 1 1> <1 0 0> 0.038 311.4
GaN (mp-804) <1 0 1> <0 0 1> 0.040 268.6
Si (mp-149) <1 1 1> <0 0 1> 0.040 205.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.043 311.4
C (mp-48) <1 1 1> <1 0 0> 0.045 133.4
Mg (mp-153) <1 0 0> <1 0 0> 0.045 133.4
Mg (mp-153) <1 1 0> <1 1 0> 0.045 231.1
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.046 311.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.052 231.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.054 77.0
AlN (mp-661) <1 0 0> <1 0 0> 0.062 222.4
AlN (mp-661) <1 1 0> <1 0 1> 0.064 188.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.069 268.6
Ni (mp-23) <1 1 1> <0 0 1> 0.073 63.2
Ni (mp-23) <1 1 0> <1 1 0> 0.074 154.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.075 222.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.078 63.2
AlN (mp-661) <1 0 1> <1 1 1> 0.082 235.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.098 300.2
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.101 236.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.105 300.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.113 173.8
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.119 330.4
BN (mp-984) <0 0 1> <0 0 1> 0.120 205.4
C (mp-48) <1 0 0> <1 0 1> 0.122 236.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.123 133.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.124 300.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.128 331.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.136 177.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.138 222.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
94 27 8 0 0 0
27 94 8 0 0 0
8 8 38 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
11.7 -3.2 -1.8 0 0 0
-3.2 11.7 -1.8 0 0 0
-1.8 -1.8 26.8 0 0 0
0 0 0 76.1 0 0
0 0 0 0 76.1 0
0 0 0 0 0 29.6
Shear Modulus GV
24 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
1.53
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
49.69 -0.00 0.00
-0.00 49.69 0.00
0.00 0.00 4.65
Dielectric Tensor εij (total)
56.09 -0.00 0.00
-0.00 56.09 0.00
0.00 0.00 8.04
Polycrystalline dielectric constant εpoly
(electronic contribution)
34.68
Polycrystalline dielectric constant εpoly
(total)
40.07
Refractive Index n
5.89
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: K_sv Zn As
Final Energy/Atom
-2.8200 eV
Corrected Energy
-16.9198 eV
-16.9198 eV = -16.9198 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 10459

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)