material

KCuSe

ID:

mp-7435

DOI:

10.17188/1287981


Tags: Copper potassium selenide (1:1:1)

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
NM
Formation Energy / Atom
-0.680 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
4.04 g/cm3

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

Decomposes To
Stable
Band Gap
0.176 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

Electronic Structure

Topological data for ICSD ID 12157 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 15.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.004 198.0
CsI (mp-614603) <1 1 1> <0 0 1> 0.006 106.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.006 182.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.006 182.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.007 198.0
LaF3 (mp-905) <1 0 0> <1 1 0> 0.010 213.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.011 45.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.011 198.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.012 182.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.015 198.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.015 205.6
C (mp-66) <1 1 1> <0 0 1> 0.017 198.0
AlN (mp-661) <1 1 1> <0 0 1> 0.018 228.5
CdS (mp-672) <0 0 1> <0 0 1> 0.018 15.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.019 319.9
Te2W (mp-22693) <1 1 1> <0 0 1> 0.021 228.5
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.024 131.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.025 228.5
Au (mp-81) <1 0 0> <1 0 1> 0.027 87.7
Al (mp-134) <1 1 0> <1 0 0> 0.028 205.6
Ni (mp-23) <1 0 0> <1 0 1> 0.029 219.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.030 228.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.033 198.0
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.034 285.0
InP (mp-20351) <1 0 0> <1 0 1> 0.036 175.4
Mg (mp-153) <0 0 1> <0 0 1> 0.036 60.9
InP (mp-20351) <1 1 1> <0 0 1> 0.037 60.9
SiC (mp-11714) <1 1 1> <1 0 0> 0.040 164.5
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.043 307.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.051 304.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.051 106.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.052 329.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.053 329.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.055 304.6
SiC (mp-11714) <1 0 0> <1 0 1> 0.060 219.3
Ag (mp-124) <1 0 0> <1 0 1> 0.064 87.7
Ni (mp-23) <1 1 0> <1 0 0> 0.064 205.6
Te2W (mp-22693) <0 0 1> <1 1 0> 0.079 285.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.082 198.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.082 60.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.083 60.9
GaN (mp-804) <1 0 0> <1 0 0> 0.086 205.6
SiC (mp-8062) <1 0 0> <1 1 0> 0.089 285.0
C (mp-48) <1 0 0> <1 0 0> 0.090 246.8
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.093 218.5
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.099 123.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.102 319.9
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.103 218.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.106 289.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
93 34 11 0 0 0
34 93 11 0 0 0
11 11 43 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
12.6 -4.3 -2.1 0 0 0
-4.3 12.6 -2.1 0 0 0
-2.1 -2.1 24.5 0 0 0
0 0 0 69.6 0 0
0 0 0 0 69.6 0
0 0 0 0 0 33.9
Shear Modulus GV
23 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
1.05
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
67.03 -0.00 0.00
-0.00 67.03 0.00
0.00 0.00 3.91
Dielectric Tensor εij (total)
74.73 -0.00 0.00
-0.00 74.73 0.00
0.00 0.00 6.62
Polycrystalline dielectric constant εpoly
(electronic contribution)
45.99
Polycrystalline dielectric constant εpoly
(total)
52.03
Refractive Index n
6.78
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaBeAs (mp-9573) 0.0258 0.000 3
KZnSb (mp-7438) 0.0081 0.000 3
LiMg9B20 (mp-35040) 0.1168 0.024 3
KZnSb (mp-10161) 0.1081 0.010 3
BaAlGe (mp-13272) 0.0698 0.000 3
BaGa2 (mp-1219) 0.0364 0.000 2
TbB2 (mp-965) 0.0411 0.000 2
YB2 (mp-1542) 0.0025 0.000 2
DyB2 (mp-2057) 0.0105 0.000 2
HoB2 (mp-2267) 0.0209 0.000 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 Cu_pv Se
Final Energy/Atom
-3.5820 eV
Corrected Energy
-22.4359 eV
Uncorrected energy = -21.4919 eV Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV Corrected energy = -22.4359 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 12157
Submitted by
User remarks:
  • Copper potassium selenide (1:1:1)

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)