Cs2CuF4

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1025265 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Cs2CuF4

MP-ID

mp-1025265

Elements

Sites

Density

5.1077

g/cm³

Volume

131.78

Å³

Cell a

4.3193

Cell b

4.3195

Cell c

7.6953

α Angle

106.30

β Angle

106.30

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
12.53	7.0633	5.6	(0,0,1)
21.51	4.1307	7.3	(0,1,-1)
21.51	4.1306	7.3	(1,0,-1)
25.22	3.5316	16.2	(0,0,2)
28.03	3.1831	78.2	(0,1,-2)
28.03	3.1830	78.2	(1,0,-2)
29.24	3.0543	100.0	(1,1,-1)
31.92	2.8034	2.6	(1,1,-2)
38.06	2.3644	1.7	(0,1,-3)
38.06	2.3644	1.7	(0,1,2)
38.06	2.3644	3.3	(1,0,-3)
38.23	2.3544	20.5	(0,0,3)
38.99	2.3102	45.3	(1,1,-3)
41.83	2.1597	28.2	(0,2,-1)
41.83	2.1597	28.1	(2,0,-1)
47.51	1.9139	2.0	(1,2,-2)
47.51	1.9139	2.0	(2,1,-2)
48.84	1.8647	22.3	(1,1,-4)
49.47	1.8425	5.1	(0,2,-3)
49.47	1.8425	5.1	(2,0,-3)
49.88	1.8284	2.5	(0,1,-4)
49.88	1.8284	2.5	(0,1,3)
49.88	1.8284	5.0	(1,0,-4)
51.11	1.7872	29.5	(1,2,-3)

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Energy Properties

Formation Energy/atom

-2.48123

eV/atom

Energy/atom

-4.42030

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0097

eV/atom

Volume/atom

18.83

Å³

c/a Ratio

1.7816

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.007590

μB/Å³

Elastic Properties

K_VRH

24.684

GPa

G_VRH

10.938

GPa

Young's Modulus E

28.591

GPa

Poisson Ratio ν

0.307

Pugh Ratio K/G

2.257

Vickers Hardness Est.

0.128

GPa

Ductility

Brittle

Anisotropy

0.969

Lame λ

17.392

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

75.691%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.4370

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

0.8699

SS Former

Phase Tendency

ROM Blended-Feature Radar

Rating & Classification

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9690

Homogeneous Poisson ν

0.3070

Debye Temperature

339.5

Sound Velocity

1,636.0

m/s

Homogeneity

0.3070

Related Tasks

Related computation task IDs (5)

aaadohdp aaadvtjt aaaekvfm aaaeqcqj aaafbdby

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025265

Reference Citation

The crystal structure and related material properties of Cs2CuF4 were obtained from the Materials Project database (MP-ID: mp-1025265, 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_Cs2CuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31933474
_cell_length_b   4.31947949
_cell_length_c   7.69532989
_cell_angle_alpha   106.29935875
_cell_angle_beta   106.29879340
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2CuF4
_chemical_formula_sum   'Cs2 Cu1 F4'
_cell_volume   131.78096532
_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
  Cs  Cs0  1  0.35435857  0.35435857  0.70871914  1.0
  Cs  Cs1  1  0.64564143  0.64564143  0.29128086  1.0
  Cu  Cu2  1  0.00000000  -0.00000000  0.00000000  1.0
  F  F3  1  0.13390816  0.13390816  0.26781631  1.0
  F  F4  1  0.86609184  0.86609184  0.73218369  1.0
  F  F5  1  0.00000000  0.50000000  0.00000000  1.0
  F  F6  1  0.50000000  -0.00000000  -0.00000000  1.0

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