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K2Cu(IF)2

High-Entropy Materials HEA

MP-ID: mp-1147659 · Space group: P4/mmm (#123)

Basic Information

Formula
K2Cu(IF)2
MP-ID
mp-1147659
Elements
4
Sites
7
Density
3.4172
g/cm³
Volume
210.68
ų
Cell a
5.2912
Å
Cell b
5.2912
Å
Cell c
7.5252
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.76 7.5252 90.4 (0,0,1)
16.76 5.2912 10.9 (1,0,0)
20.52 4.3283 13.6 (1,0,1)
23.65 3.7626 100.0 (0,0,2)
23.78 3.7414 49.6 (1,1,0)
26.61 3.3502 28.7 (1,1,1)
29.12 3.0664 5.7 (1,0,2)
33.79 2.6530 39.3 (1,1,2)
33.88 2.6456 76.9 (2,0,0)
35.80 2.5084 6.7 (0,0,3)
35.98 2.4958 26.6 (2,0,1)
38.03 2.3663 2.8 (2,1,0)
39.77 2.2666 2.4 (1,0,3)
39.94 2.2573 4.8 (2,1,1)
41.74 2.1642 83.8 (2,0,2)
43.43 2.0835 7.7 (1,1,3)
45.27 2.0031 3.3 (2,1,2)
48.38 1.8813 13.3 (0,0,4)
48.67 1.8707 26.1 (2,2,0)
50.11 1.8203 10.9 (2,0,3)
50.26 1.8155 10.8 (2,2,1)
51.56 1.7726 1.1 (1,0,4)
53.22 1.7213 2.0 (2,1,3)
54.60 1.6808 9.9 (1,1,4)
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Energy Properties

Formation Energy/atom
-1.55557
eV/atom
Energy/atom
-3.44687
eV/atom
Energy above Hull
0.2452
eV/atom
Uncorrected Energy
-3.3149
eV/atom
Volume/atom
30.10
ų
c/a Ratio
1.4222

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.1357
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000640
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.286
Element Family
Alkali-AlkEarth
Solute Fraction
0.714
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3518
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2387
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.525%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2172
smaller = more stable mixing
VEC
4.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9751
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1147659
Reference Citation

The crystal structure and related material properties of K2Cu(IF)2 were obtained from the Materials Project database (MP-ID: mp-1147659, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_K2Cu(IF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29116500
_cell_length_b   5.29116500
_cell_length_c   7.52522400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Cu(IF)2
_chemical_formula_sum   'K2 Cu1 I2 F2'
_cell_volume   210.67938481
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  K  K0  1  0.00000000  0.50000000  0.50000000  1.0
  K  K1  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  I  I3  1  0.00000000  0.50000000  0.00000000  1.0
  I  I4  1  0.50000000  0.00000000  0.00000000  1.0
  F  F5  1  0.00000000  0.00000000  0.50000000  1.0
  F  F6  1  0.50000000  0.50000000  0.50000000  1.0
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