material

K3As

ID:

mp-14018

DOI:

10.17188/1189882


Tags: High pressure experimental phase Potassium 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
Non-magnetic
Formation Energy / Atom
-0.326 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
2.07 g/cm3

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

Decomposes To
Stable
Band Gap
0.113 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 ↑ ↓

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]
AlN (mp-661) <0 0 1> <0 0 1> 208.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 208.4
GaAs (mp-2534) <1 1 0> <0 0 1> 238.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 208.4
GaN (mp-804) <0 0 1> <0 0 1> 119.1
GaN (mp-804) <1 0 1> <0 0 1> 238.1
GaN (mp-804) <1 1 0> <1 0 1> 271.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 89.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 357.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 148.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 119.1
CdS (mp-672) <0 0 1> <0 0 1> 208.4
CdS (mp-672) <1 1 0> <0 0 1> 357.2
CdS (mp-672) <1 1 1> <1 0 0> 304.4
AlN (mp-661) <1 0 0> <0 0 1> 327.4
AlN (mp-661) <1 0 1> <1 0 0> 121.7
AlN (mp-661) <1 1 0> <1 1 1> 109.6
GaAs (mp-2534) <1 0 0> <0 0 1> 238.1
LiF (mp-1138) <1 1 0> <0 0 1> 119.1
YVO4 (mp-19133) <0 0 1> <1 1 0> 105.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 208.4
Ag (mp-124) <1 1 1> <0 0 1> 29.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 119.1
GaN (mp-804) <1 0 0> <1 0 0> 304.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 327.4
KCl (mp-23193) <1 1 1> <0 0 1> 208.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 89.3
DyScO3 (mp-31120) <1 0 0> <1 0 0> 182.6
InAs (mp-20305) <1 1 1> <0 0 1> 208.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 238.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 238.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 29.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 267.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 267.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 357.2
TeO2 (mp-2125) <1 0 1> <0 0 1> 238.1
LiF (mp-1138) <1 0 0> <0 0 1> 148.8
LiF (mp-1138) <1 1 1> <0 0 1> 29.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 267.9
Ag (mp-124) <1 0 0> <1 0 0> 304.4
Ag (mp-124) <1 1 0> <0 0 1> 119.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 89.3
MgO (mp-1265) <1 1 1> <0 0 1> 29.8
GaSe (mp-1943) <0 0 1> <0 0 1> 89.3
BN (mp-984) <0 0 1> <0 0 1> 267.9
BN (mp-984) <1 0 1> <1 1 1> 219.1
BN (mp-984) <1 1 0> <1 0 0> 243.5
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 304.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 267.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 267.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 11 4 0 0 0
11 31 4 0 0 0
4 4 26 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
38.4 -13.9 -4 0 0 0
-13.9 38.4 -4 0 0 0
-4 -4 39.5 0 0 0
0 0 0 166.1 0 0
0 0 0 0 166.1 0
0 0 0 0 0 104.6
Shear Modulus GV
9 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2CuP (mp-675589) 0.3839 0.038 3
Li2CuP (mp-12029) 0.4416 0.000 3
ZrAlPt2 (mp-10906) 0.1927 0.675 3
Li2CuAs (mp-15686) 0.4008 0.000 3
HfAlPt2 (mp-1078728) 0.1940 0.692 3
LaF3 (mp-8354) 0.0273 0.019 2
K3P (mp-7897) 0.0322 0.008 2
Na3P (mp-1598) 0.0296 0.000 2
Rb3As (mp-7898) 0.0275 0.000 2
Mg3Hg (mp-731) 0.0157 0.037 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 As
Final Energy/Atom
-2.3203 eV
Corrected Energy
-18.5624 eV
-18.5624 eV = -18.5624 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26887
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium arsenide

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)