Sr2Cu(OF)2

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1025280 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sr2Cu(OF)2

MP-ID

mp-1025280

Elements

Sites

Density

4.9313

g/cm³

Volume

103.98

Å³

Cell a

7.0714

Cell b

7.0714

Cell c

7.0714

α Angle

147.09

β Angle

147.09

γ Angle

47.23

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.67	6.4792	6.7	(1,1,-1)
23.24	3.8273	9.7	(1,0,-1)
30.43	2.9372	100.0	(2,1,-2)
31.59	2.8327	28.9	(1,-1,0)
34.56	2.5955	4.6	(2,0,-1)
41.50	2.1760	21.2	(3,2,-3)
41.83	2.1598	3.5	(3,3,-3)
42.39	2.1324	25.5	(3,1,-2)
45.27	2.0030	35.0	(1,-1,1)
47.51	1.9136	1.0	(2,0,-2)
51.50	1.7747	2.3	(2,-1,-1)
53.34	1.7175	8.1	(4,2,-3)
54.61	1.6805	3.8	(4,3,-4)
55.53	1.6548	35.0	(3,0,-2)
56.84	1.6198	7.3	(4,4,-4)
63.08	1.4737	11.7	(4,1,-3)
63.33	1.4686	3.9	(4,2,-4)
65.96	1.4163	10.3	(2,-2,0)
66.49	1.4061	6.2	(5,3,-4)
73.57	1.2874	3.4	(5,2,-4)
74.35	1.2758	7.2	(3,0,-3)
74.97	1.2668	5.7	(2,-2,1)
75.48	1.2595	11.8	(5,3,-5)
81.00	1.1870	2.8	(4,1,-4)

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Energy Properties

Formation Energy/atom

-2.97243

eV/atom

Energy/atom

-6.00231

eV/atom

Energy above Hull

0.0275

eV/atom

Uncorrected Energy

-5.6740

eV/atom

Volume/atom

14.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

89.884

GPa

G_VRH

45.094

GPa

Young's Modulus E

115.900

GPa

Poisson Ratio ν

0.285

Pugh Ratio K/G

1.993

Vickers Hardness Est.

5.283

GPa

Ductility

Brittle

Anisotropy

0.439

Lame λ

59.821

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 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

59.875%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2608

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

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4390

Homogeneous Poisson ν

0.2850

Debye Temperature

691.4

Sound Velocity

3,371.4

m/s

Homogeneity

0.2850

Related Tasks

Related computation task IDs (5)

aaadolrn aaadwfnh aaadyelp aaaepcdy aaafbmoo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025280

Reference Citation

The crystal structure and related material properties of Sr2Cu(OF)2 were obtained from the Materials Project database (MP-ID: mp-1025280, 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_Sr2Cu(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07138020
_cell_length_b   7.07138020
_cell_length_c   7.07138020
_cell_angle_alpha   147.09116127
_cell_angle_beta   147.09116127
_cell_angle_gamma   47.22882202
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Cu(OF)2
_chemical_formula_sum   'Sr2 Cu1 O2 F2'
_cell_volume   103.97757511
_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
  Sr  Sr0  1  0.36545800  0.36545800  0.00000000  1.0
  Sr  Sr1  1  0.63454200  0.63454200  0.00000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0
  F  F5  1  0.75000000  0.25000000  0.50000000  1.0
  F  F6  1  0.25000000  0.75000000  0.50000000  1.0

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