material

K2PAu

ID:

mp-9687

DOI:

10.17188/1313516


Tags: Dipotassium catena-phosphidoaurate

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
-0.493 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
4.36 g/cm3

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

Decomposes To
Stable
Band Gap
0.950 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.004 220.2
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.008 314.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.009 141.4
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.009 141.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.010 220.2
C (mp-48) <1 0 0> <0 1 1> 0.011 174.4
Ni (mp-23) <1 1 0> <1 0 0> 0.011 314.6
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.012 47.1
BN (mp-984) <0 0 1> <1 1 0> 0.019 235.8
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.023 215.1
Mg (mp-153) <0 0 1> <0 1 0> 0.023 141.4
PbS (mp-21276) <1 1 1> <0 1 0> 0.023 188.5
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.024 220.2
Mg (mp-153) <1 0 1> <0 1 1> 0.025 261.6
Mg (mp-153) <1 0 0> <0 1 0> 0.026 235.6
GaN (mp-804) <1 0 0> <0 1 0> 0.028 235.6
AlN (mp-661) <1 1 0> <1 0 0> 0.036 188.8
AlN (mp-661) <1 0 1> <1 1 1> 0.037 107.5
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.037 282.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.043 157.2
KCl (mp-23193) <1 0 0> <0 1 0> 0.044 282.7
GaN (mp-804) <0 0 1> <0 1 0> 0.046 141.4
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.048 193.3
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.049 314.6
SiC (mp-8062) <1 0 0> <1 0 1> 0.049 96.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.052 251.7
LaF3 (mp-905) <1 1 0> <0 1 0> 0.058 94.2
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.065 251.7
Au (mp-81) <1 0 0> <1 1 0> 0.066 157.2
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.067 141.4
Ag (mp-124) <1 0 0> <1 1 0> 0.070 157.2
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.073 290.0
Ni (mp-23) <1 1 1> <0 1 0> 0.076 188.5
CdS (mp-672) <1 0 0> <1 0 1> 0.076 290.0
C (mp-48) <1 0 1> <0 1 0> 0.077 235.6
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.078 235.6
Y3Fe5O12 (mp-19648) <1 0 0> <1 1 0> 0.078 157.2
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.079 220.2
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.082 78.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.082 220.2
PbSe (mp-2201) <1 0 0> <1 1 0> 0.083 78.6
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.085 157.2
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.085 329.8
SiC (mp-7631) <0 0 1> <0 1 0> 0.089 235.6
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.090 235.6
SiC (mp-11714) <0 0 1> <0 1 0> 0.091 235.6
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.093 235.6
GaSb (mp-1156) <1 0 0> <1 1 0> 0.093 78.6
ZnO (mp-2133) <1 0 1> <0 1 0> 0.093 141.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.096 314.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
47 12 23 0 0 0
12 49 6 0 0 0
23 6 26 0 0 0
0 0 0 3 0 0
0 0 0 0 17 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
39.1 -5.4 -33.5 0 0 0
-5.4 21.8 -0.1 0 0 0
-33.5 -0.1 68.1 0 0 0
0 0 0 305 0 0
0 0 0 0 60.2 0
0 0 0 0 0 137.4
Shear Modulus GV
11 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
3.04
Poisson's Ratio
0.32

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.48 0.66 0.00
0.66 5.86 0.00
0.00 0.00 8.58
Dielectric Tensor εij (total)
10.07 1.49 0.00
1.49 10.90 0.00
0.00 0.00 27.09
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.64
Polycrystalline dielectric constant εpoly
(total)
16.02
Refractive Index n
2.58
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: P K_sv Au
Final Energy/Atom
-3.2120 eV
Corrected Energy
-25.6959 eV
-25.6959 eV = -25.6959 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.61 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.61 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.35 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.35 eV
derivative discontinuity
functional
GLLB-SC
0.74 eV

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ICSD IDs
  • 300201

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)