material

KZnSb

ID:

mp-7438

DOI:

10.17188/1288088


Tags: Antimony potassium zinc (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
NM
Formation Energy / Atom
-0.401 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
3.86 g/cm3

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

Decomposes To
Stable
Band Gap
0.447 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

Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
C (mp-48) <0 0 1> <0 0 1> 0.000 163.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.007 163.5
TiO2 (mp-390) <0 0 1> <1 0 1> 0.007 262.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.009 345.1
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.011 255.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.012 236.2
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.017 255.3
C (mp-48) <1 1 1> <1 1 0> 0.020 170.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.020 344.0
SiC (mp-8062) <1 1 0> <1 0 0> 0.030 245.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.033 127.2
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.035 314.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.048 245.7
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.049 255.3
C (mp-66) <1 0 0> <1 1 0> 0.052 255.3
Mg (mp-153) <1 0 1> <0 0 1> 0.056 381.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.059 127.2
CdS (mp-672) <1 0 0> <1 0 0> 0.074 344.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.077 272.5
C (mp-48) <1 0 1> <1 0 1> 0.080 157.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.083 127.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.084 163.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.086 344.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.097 145.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.106 147.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.110 262.0
AlN (mp-661) <0 0 1> <0 0 1> 0.110 163.5
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.112 209.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.124 218.0
KCl (mp-23193) <1 1 0> <0 0 1> 0.125 290.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.129 236.2
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.129 85.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.136 127.2
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.139 255.3
Cu (mp-30) <1 0 0> <1 0 0> 0.147 196.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.155 344.0
Al (mp-134) <1 1 1> <0 0 1> 0.155 345.1
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.156 344.0
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.161 290.6
KCl (mp-23193) <1 0 0> <1 0 1> 0.182 209.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.186 344.0
NaCl (mp-22862) <1 1 0> <1 0 1> 0.190 314.3
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.191 85.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.192 90.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.199 127.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.200 127.2
SiC (mp-11714) <1 0 1> <1 0 1> 0.201 262.0
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.203 272.5
Mg (mp-153) <0 0 1> <0 0 1> 0.204 163.5
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.204 262.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 22 6 0 0 0
22 77 6 0 0 0
6 6 27 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
14.4 -4 -2.1 0 0 0
-4 14.4 -2.1 0 0 0
-2.1 -2.1 37.3 0 0 0
0 0 0 99.4 0 0
0 0 0 0 99.4 0
0 0 0 0 0 36.6
Shear Modulus GV
19 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
1.82
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
34.66 -0.00 0.00
-0.00 34.66 0.00
0.00 0.00 5.01
Dielectric Tensor εij (total)
41.06 -0.00 0.00
-0.00 41.06 0.00
0.00 0.00 8.16
Polycrystalline dielectric constant εpoly
(electronic contribution)
24.78
Polycrystalline dielectric constant εpoly
(total)
30.09
Refractive Index n
4.98
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaBeAs (mp-9573) 0.0178 0.000 3
KCuSe (mp-7435) 0.0081 0.000 3
LiMg9B20 (mp-35040) 0.1239 0.022 3
KZnSb (mp-10161) 0.1001 0.010 3
BaAlGe (mp-13272) 0.0618 0.000 3
BaGa2 (mp-1219) 0.0444 0.000 2
TbB2 (mp-965) 0.0331 0.000 2
YB2 (mp-1542) 0.0058 0.000 2
DyB2 (mp-2057) 0.0025 0.000 2
HoB2 (mp-2267) 0.0290 0.000 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 Sb
Final Energy/Atom
-2.5714 eV
Corrected Energy
-15.4285 eV
-15.4285 eV = -15.4285 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 12161
Submitted by
User remarks:
  • Antimony potassium zinc (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)