material

K2CuP

ID:

mp-8446

DOI:

10.17188/1308106


Tags: Dipotassium copper phosphide

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
-0.336 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
2.69 g/cm3

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

Decomposes To
Stable
Band Gap
1.142 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]
LiF (mp-1138) <1 0 0> <0 1 0> 0.002 301.0
BN (mp-984) <1 0 1> <0 1 0> 0.002 301.0
GaN (mp-804) <1 0 0> <1 1 0> 0.005 286.6
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.008 129.0
InSb (mp-20012) <1 1 0> <1 0 1> 0.012 186.6
CdTe (mp-406) <1 1 0> <1 0 1> 0.012 186.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.013 215.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.013 286.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.016 215.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.018 114.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.018 114.7
Mg (mp-153) <0 0 1> <1 0 0> 0.019 114.7
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.019 255.8
BN (mp-984) <0 0 1> <1 0 0> 0.020 114.7
GaSe (mp-1943) <1 0 1> <1 1 1> 0.020 205.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.023 57.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.023 57.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.024 215.0
Ni (mp-23) <1 1 1> <1 0 0> 0.026 172.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.028 114.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.031 229.3
Ni (mp-23) <1 1 0> <1 0 0> 0.034 172.0
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.034 215.0
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.034 129.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.035 286.6
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.035 229.3
C (mp-66) <1 1 0> <1 0 0> 0.036 286.6
LiF (mp-1138) <1 1 1> <1 0 0> 0.036 57.3
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.037 220.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.039 71.7
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.040 114.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.042 71.7
Mg (mp-153) <1 0 0> <0 1 0> 0.046 215.0
ZnO (mp-2133) <0 0 1> <0 1 0> 0.047 301.0
Al (mp-134) <1 1 1> <1 0 0> 0.047 57.3
C (mp-48) <1 0 1> <0 1 1> 0.048 255.8
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.051 220.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.051 114.7
WSe2 (mp-1821) <1 1 0> <0 1 0> 0.053 86.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.055 215.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.060 71.7
Ge (mp-32) <1 1 0> <1 1 0> 0.062 143.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.064 215.0
AlN (mp-661) <1 0 0> <1 0 1> 0.066 93.3
Te2W (mp-22693) <0 1 1> <0 0 1> 0.067 294.6
GaSb (mp-1156) <1 1 0> <1 1 0> 0.068 215.0
BN (mp-984) <1 0 0> <0 1 0> 0.068 172.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.070 57.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.077 172.0
GaN (mp-804) <0 0 1> <0 1 0> 0.078 344.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
43 9 22 0 0 0
9 50 7 0 0 0
22 7 33 0 0 0
0 0 0 7 0 0
0 0 0 0 24 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
36 -3.4 -23.2 0 0 0
-3.4 21.1 -2.4 0 0 0
-23.2 -2.4 46.2 0 0 0
0 0 0 135.9 0 0
0 0 0 0 42.2 0
0 0 0 0 0 227.6
Shear Modulus GV
13 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
2.53
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.43 0.00 0.00
0.00 5.73 0.56
0.00 0.56 5.40
Dielectric Tensor εij (total)
15.90 0.15 0.15
0.15 11.71 1.88
0.15 1.88 10.63
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.52
Polycrystalline dielectric constant εpoly
(total)
12.75
Refractive Index n
2.55
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 Cu_pv
Final Energy/Atom
-3.2611 eV
Corrected Energy
-26.0891 eV
-26.0891 eV = -26.0891 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
1.88 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.93 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.85 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.90 eV
derivative discontinuity
functional
GLLB-SC
0.97 eV

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ICSD IDs
  • 61082

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)