material

K4ZnAs2

ID:

mp-571461

DOI:

10.17188/1276271


Tags: High pressure experimental phase Tetrapotassium diarsenidozincate

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
-0.457 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
2.35 g/cm3

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

Decomposes To
Stable
Band Gap
0.726 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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:
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> <0 0 1> 347.7
AlN (mp-661) <0 0 1> <0 0 1> 260.8
AlN (mp-661) <1 0 0> <0 0 1> 318.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 202.8
AlN (mp-661) <1 0 1> <0 0 1> 231.8
AlN (mp-661) <1 1 0> <0 0 1> 318.7
GaAs (mp-2534) <1 1 0> <0 0 1> 231.8
GaN (mp-804) <0 0 1> <0 0 1> 115.9
GaN (mp-804) <1 0 1> <0 0 1> 347.7
GaAs (mp-2534) <1 0 0> <0 0 1> 231.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 202.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 86.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 144.9
KCl (mp-23193) <1 1 1> <0 0 1> 202.8
DyScO3 (mp-31120) <0 0 1> <1 0 0> 157.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 231.8
InAs (mp-20305) <1 1 1> <0 0 1> 202.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 231.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 231.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 144.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 115.9
CdS (mp-672) <1 1 0> <0 0 1> 347.7
LiF (mp-1138) <1 1 0> <0 0 1> 115.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 29.0
CdS (mp-672) <0 0 1> <0 0 1> 202.8
LiF (mp-1138) <1 0 0> <0 0 1> 318.7
LiF (mp-1138) <1 1 1> <0 0 1> 29.0
YVO4 (mp-19133) <0 0 1> <0 0 1> 260.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 202.8
Ag (mp-124) <1 1 1> <0 0 1> 29.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 115.9
Ag (mp-124) <1 0 0> <0 0 1> 86.9
BN (mp-984) <1 1 0> <0 0 1> 260.8
GaSe (mp-1943) <0 0 1> <0 0 1> 86.9
BN (mp-984) <0 0 1> <0 0 1> 86.9
BN (mp-984) <1 0 1> <0 0 1> 202.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 202.8
Al (mp-134) <1 0 0> <0 0 1> 144.9
Al (mp-134) <1 1 0> <0 0 1> 115.9
Al (mp-134) <1 1 1> <0 0 1> 29.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 202.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 115.9
TeO2 (mp-2125) <1 0 1> <1 0 0> 157.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 260.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 202.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 231.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 202.8
SiC (mp-7631) <0 0 1> <0 0 1> 202.8
MgO (mp-1265) <1 0 0> <0 0 1> 318.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 318.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -2.602 37.671 1.029 6.008
pack_evans_james -2.602 37.673 0.114 3.339
vinet -2.602 37.651 1.047 5.099
tait -2.602 37.646 0.115 5.475
birch_euler -2.602 37.668 0.129 0.346
pourier_tarantola -2.602 37.645 0.020 2.382
birch_lagrange -2.605 37.667 0.073 6.031
murnaghan -2.601 37.709 0.111 3.214
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K4HgP2 (mp-8753) 0.3943 0.000 3
K4ZnP2 (mp-11719) 0.0938 0.000 3
K4HgAs2 (mp-29484) 0.3196 0.000 3
K4CdAs2 (mp-29585) 0.4286 0.000 3
K4CdP2 (mp-28302) 0.4579 0.000 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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: K_sv Zn As
Final Energy/Atom
-2.6012 eV
Corrected Energy
-18.2084 eV
-18.2084 eV = -18.2084 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 409919
Submitted by
User remarks:
  • High pressure experimental phase
  • Tetrapotassium diarsenidozincate

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)