material

K2Cu(ClF)2

ID:

mp-1023132

DOI:

10.17188/1354943

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Substituion

Material Details

Final Magnetic Moment
1.999 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.134 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
2.77 g/cm3

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

Decomposes To
Stable
Band Gap
0.585 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
Cmce [64]
Hall
-C 2bc 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 ↑ ↓

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]
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.002 80.3
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.002 321.3
Ni (mp-23) <1 0 0> <0 1 0> 0.003 160.7
InP (mp-20351) <1 0 0> <0 1 0> 0.007 321.3
NaCl (mp-22862) <1 0 0> <0 1 0> 0.011 160.7
Te2W (mp-22693) <0 0 1> <0 1 0> 0.013 200.8
CdS (mp-672) <0 0 1> <0 1 0> 0.014 321.3
Mg (mp-153) <0 0 1> <0 1 0> 0.015 281.2
PbS (mp-21276) <1 0 0> <0 1 0> 0.015 321.3
Mg (mp-153) <1 0 0> <0 1 0> 0.016 200.8
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.017 281.2
WS2 (mp-224) <0 0 1> <0 1 0> 0.017 281.2
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.019 321.3
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.022 80.3
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.022 281.2
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.023 321.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.025 94.7
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.027 200.8
LaF3 (mp-905) <0 0 1> <0 1 0> 0.028 321.3
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.031 200.8
SiC (mp-8062) <1 0 0> <0 1 0> 0.037 321.3
MgO (mp-1265) <1 0 0> <0 1 0> 0.038 160.7
Al (mp-134) <1 0 0> <0 1 0> 0.040 80.3
Cu (mp-30) <1 1 0> <0 1 0> 0.043 281.2
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.045 321.3
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.050 40.2
Cu (mp-30) <1 0 0> <0 1 0> 0.052 321.3
AlN (mp-661) <1 0 0> <1 0 0> 0.052 94.7
C (mp-66) <1 0 0> <0 1 0> 0.055 200.8
Y3Fe5O12 (mp-19648) <1 0 0> <0 1 0> 0.056 160.7
KCl (mp-23193) <1 0 0> <0 1 0> 0.057 40.2
C (mp-48) <0 0 1> <1 1 0> 0.057 205.7
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.063 241.0
GaN (mp-804) <1 0 0> <0 1 0> 0.080 200.8
GaN (mp-804) <0 0 1> <0 1 0> 0.081 281.2
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.101 321.3
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.106 281.2
Au (mp-81) <1 0 0> <0 1 0> 0.109 160.7
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.112 94.7
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.116 160.7
PbSe (mp-2201) <1 1 0> <0 1 0> 0.118 281.2
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.119 241.0
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.123 160.7
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.130 200.8
Te2W (mp-22693) <1 0 1> <1 1 0> 0.131 102.8
CdSe (mp-2691) <1 1 1> <1 0 1> 0.134 133.9
AlN (mp-661) <1 1 1> <1 0 0> 0.135 284.0
GaSb (mp-1156) <1 1 1> <1 0 1> 0.136 133.9
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.138 133.9
C (mp-66) <1 1 1> <1 0 1> 0.138 133.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
46 8 5 0 0 0
8 36 8 0 0 0
5 8 45 0 0 0
0 0 0 7 0 0
0 0 0 0 8 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
22.9 -4.4 -1.9 0 0 0
-4.4 29.5 -4.5 0 0 0
-1.9 -4.5 23 0 0 0
0 0 0 147.1 0 0
0 0 0 0 124.1 0
0 0 0 0 0 146.3
Shear Modulus GV
11 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
1.10
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2CuF4 (mp-8388) 0.4661 0.000 3
Cs2AgF4 (mp-510565) 0.4394 0.000 3
K2CuF4 (mp-2865) 0.4631 0.000 3
Cs2AgF4 (mp-561907) 0.4628 0.001 3
Rb2CuCl4 (mp-23508) 0.3472 0.009 3
Li3La7(FeO8)2 (mp-767978) 0.6584 0.045 4
LiLa4MnO8 (mp-770950) 0.6505 0.036 4
LiLa4MnO8 (mp-769845) 0.6544 0.036 4
Rb2Cu(BrCl)2 (mp-571638) 0.1885 0.000 4
LiLa4NiO8 (mp-19445) 0.6748 0.009 4
SrLiLa3MnO8 (mp-767057) 0.7400 0.009 5
SrLiLa3MnO8 (mp-779988) 0.6324 0.015 5
SrLiLa7Fe3O16 (mp-779957) 0.6374 0.070 5
SrLiLa3FeO8 (mp-767455) 0.5754 0.011 5
Sr5La5Cu(NiO5)4 (mp-690554) 0.7385 0.000 5
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 Cl F
Final Energy/Atom
-3.7994 eV
Corrected Energy
-53.1916 eV
-53.1916 eV = -53.1916 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • Substituion

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)