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K2Cu(ClF)2

Elasticity Data ELA

MP-ID: mp-1023132 · Space group: Cmce (#64)

Basic Information

Formula
K2Cu(ClF)2
MP-ID
mp-1023132
Elements
4
Sites
14
Density
2.7747
g/cm³
Volume
300.00
ų
Cell a
8.1133
Å
Cell b
8.1133
Å
Cell c
6.3373
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
134.02
°
Space Group
Cmce
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.85 7.4688 100.0 (1,-1,0)
20.69 4.2925 47.0 (1,0,1)
23.83 3.7344 2.1 (2,-2,0)
26.76 3.3310 27.2 (2,-1,1)
28.16 3.1691 68.8 (1,1,0)
28.16 3.1687 68.8 (0,0,2)
32.15 2.7845 1.6 (1,0,2)
33.82 2.6500 1.4 (2,0,1)
36.08 2.4896 28.3 (3,-3,0)
36.13 2.4858 82.4 (3,-2,1)
36.48 2.4631 1.1 (2,-1,2)
37.21 2.4163 16.6 (3,-1,0)
37.21 2.4161 16.6 (2,-2,2)
40.25 2.2407 89.8 (1,1,2)
42.10 2.1462 14.4 (2,0,2)
45.67 1.9865 4.2 (2,1,1)
45.68 1.9863 4.2 (1,0,3)
46.38 1.9577 8.3 (4,-2,0)
46.38 1.9576 8.3 (3,-3,2)
47.17 1.9267 10.4 (4,-3,1)
47.31 1.9214 1.3 (3,-1,2)
48.77 1.8672 13.6 (4,-4,0)
48.99 1.8593 4.2 (3,0,1)
49.00 1.8591 4.2 (2,-1,3)
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Energy Properties

Formation Energy/atom
-1.95411
eV/atom
Energy/atom
-3.93813
eV/atom
Energy above Hull
0.1574
eV/atom
Uncorrected Energy
-3.8061
eV/atom
Volume/atom
21.43
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.585
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9992
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.006660
μB/ų

Elastic Properties

KVRH
19.095
GPa
GVRH
10.273
GPa
Young's Modulus E
26.133
GPa
Poisson Ratio ν
0.272
Pugh Ratio K/G
1.859
Vickers Hardness Est.
0.783
GPa
Ductility
Brittle
Anisotropy
1.119
Lame λ
12.246
GPa

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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.1190
Homogeneous Poisson ν
0.2720
Debye Temperature
362.6
K
Sound Velocity
2,141.8
m/s
Homogeneity
0.2720

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1023132
Reference Citation

The crystal structure and related material properties of K2Cu(ClF)2 were obtained from the Materials Project database (MP-ID: mp-1023132, 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(ClF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11328527
_cell_length_b   8.11328527
_cell_length_c   6.33734200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.01552903
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Cu(ClF)2
_chemical_formula_sum   'K4 Cu2 Cl4 F4'
_cell_volume   299.99984290
_cell_formula_units_Z   2
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  0.12340400  0.87659600  0.50000000  1.0
  K  K1  1  0.62340400  0.37659600  0.00000000  1.0
  K  K2  1  0.87659600  0.12340400  0.50000000  1.0
  K  K3  1  0.37659600  0.62340400  0.00000000  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl6  1  0.15615700  0.84384300  0.00000000  1.0
  Cl  Cl7  1  0.84384300  0.15615700  0.00000000  1.0
  Cl  Cl8  1  0.65615700  0.34384300  0.50000000  1.0
  Cl  Cl9  1  0.34384300  0.65615700  0.50000000  1.0
  F  F10  1  0.21416500  0.21416500  0.21419700  1.0
  F  F11  1  0.78583500  0.78583500  0.78580300  1.0
  F  F12  1  0.71416500  0.71416500  0.28580300  1.0
  F  F13  1  0.28583500  0.28583500  0.71419700  1.0
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