material

K2CuP

ID:

mp-8446

DOI:

10.17188/1308106


Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-0.332 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsI4 (mp-571011) 0.6096 0.000 2
Tl2Te3 (mp-29711) 0.7071 0.000 2
K2SbAu (mp-867335) 0.5127 0.000 3
K2CuSb (mp-10381) 0.3919 0.000 3
K2PAu (mp-9687) 0.4361 0.000 3
K2CuAs (mp-15684) 0.2205 0.000 3
K2AgP (mp-9778) 0.4752 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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


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ICSD IDs
  • 61082
Submitted by
User remarks:
  • High pressure experimental phase
  • Dipotassium copper phosphide

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)