K2Cu(ClF)2

弹性数据 ELA

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

Materials Project API

Basic Information

Formula

K2Cu(ClF)2

MP-ID

mp-1023132

Elements

Sites

Density

2.7747

g/cm³

Volume

300.00

Å³

Cell a

8.1133

Cell b

8.1133

Cell c

6.3373

α Angle

90.00

β Angle

90.00

γ Angle

134.02

Space Group

Cmce

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

0.7811

Electronic Properties

Metallic

Non-metal

Band Gap

0.585

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006660

μB/Å³

Elastic Properties

K_VRH

19.095

GPa

G_VRH

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.286

Element Family

Alkali-AlkEarth

Solute Fraction

0.714

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1190

Homogeneous Poisson ν

0.2720

Debye Temperature

362.6

Sound Velocity

2,141.8

m/s

Homogeneity

0.2720

Related Tasks

Related computation task IDs (4)

aaacggrf aaadjuww aaadukfn aaadzcrv

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

3D Crystal Structure Rendering

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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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