material

K2CuSb

ID:

mp-10381

DOI:

10.17188/1187055


Tags: High pressure experimental phase Copper(I) dipotassium antimonide

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
-0.315 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
3.31 g/cm3

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

Decomposes To
Stable
Band Gap
1.111 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:
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> <1 0 0> 199.1
AlN (mp-661) <1 0 0> <0 1 0> 199.4
CeO2 (mp-20194) <1 0 0> <0 1 0> 249.2
CeO2 (mp-20194) <1 1 0> <0 1 0> 299.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 166.0
GaN (mp-804) <1 1 1> <1 0 0> 265.5
KCl (mp-23193) <1 1 0> <1 1 0> 166.0
DyScO3 (mp-31120) <0 1 1> <1 0 1> 107.4
KTaO3 (mp-3614) <1 0 0> <0 1 1> 98.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 249.0
KTaO3 (mp-3614) <1 1 1> <0 1 0> 199.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 249.0
CdS (mp-672) <1 1 1> <0 0 1> 253.4
LiF (mp-1138) <1 1 0> <1 0 1> 214.8
LiF (mp-1138) <1 1 1> <0 1 0> 199.4
AlN (mp-661) <0 0 1> <0 1 0> 299.0
AlN (mp-661) <1 0 1> <1 1 0> 249.0
AlN (mp-661) <1 1 0> <1 0 1> 107.4
AlN (mp-661) <1 1 1> <0 1 1> 196.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 199.1
GaN (mp-804) <0 0 1> <1 1 0> 249.0
GaN (mp-804) <1 0 0> <1 0 0> 66.4
GaN (mp-804) <1 0 1> <1 0 0> 132.8
Te2W (mp-22693) <0 0 1> <1 0 0> 66.4
Te2W (mp-22693) <0 1 0> <1 0 0> 331.9
Te2W (mp-22693) <1 0 1> <0 1 0> 99.7
YVO4 (mp-19133) <1 0 0> <1 0 0> 132.8
YVO4 (mp-19133) <1 1 0> <1 1 0> 249.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 331.9
KCl (mp-23193) <1 0 0> <1 0 0> 199.1
DyScO3 (mp-31120) <0 1 0> <0 0 1> 84.5
TePb (mp-19717) <1 1 0> <1 1 0> 249.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 66.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 331.9
Te2Mo (mp-602) <1 0 1> <1 0 0> 331.9
Te2Mo (mp-602) <1 1 1> <1 0 0> 199.1
Ag (mp-124) <1 0 0> <1 0 0> 265.5
DyScO3 (mp-31120) <1 1 0> <0 1 1> 196.1
DyScO3 (mp-31120) <1 1 1> <1 0 1> 214.8
InAs (mp-20305) <1 0 0> <1 0 0> 199.1
InAs (mp-20305) <1 1 0> <1 1 0> 166.0
BN (mp-984) <0 0 1> <0 1 0> 299.0
BN (mp-984) <1 0 1> <0 1 0> 99.7
Al (mp-134) <1 0 0> <0 1 1> 98.1
Al (mp-134) <1 1 0> <1 1 0> 249.0
SiC (mp-7631) <0 0 1> <1 0 0> 66.4
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 294.2
MgO (mp-1265) <1 0 0> <1 0 0> 265.5
MgO (mp-1265) <1 1 1> <0 0 1> 253.4
TiO2 (mp-2657) <0 0 1> <1 0 1> 107.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
33 8 18 0 0 0
8 36 6 0 0 0
18 6 27 0 0 0
0 0 0 7 0 0
0 0 0 0 18 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
50.3 -5.2 -33.6 0 0 0
-5.2 29.6 -2.7 0 0 0
-33.6 -2.7 61.4 0 0 0
0 0 0 141.7 0 0
0 0 0 0 54.4 0
0 0 0 0 0 317.9
Shear Modulus GV
10 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
2.57
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsI4 (mp-571011) 0.7094 0.000 2
Tl2Te3 (mp-29711) 0.6711 0.000 2
Np5Ge3 (mp-542019) 0.7479 0.324 2
Pu5Rh3 (mp-681150) 0.6967 0.437 2
K2CuP (mp-8446) 0.3919 0.000 3
K2AgAs (mp-7642) 0.4095 0.000 3
K2PAu (mp-9687) 0.4719 0.000 3
K2CuAs (mp-15684) 0.1898 0.000 3
K2AgP (mp-9778) 0.3400 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: K_sv Cu_pv Sb
Final Energy/Atom
-2.9249 eV
Corrected Energy
-23.3992 eV
-23.3992 eV = -23.3992 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53298
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper(I) dipotassium antimonide

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)