Sr2FeCu2O7

High-Entropy Materials HEA

MP-ID: mp-1043304 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2FeCu2O7

MP-ID

mp-1043304

Elements

Sites

Density

4.6441

g/cm³

Volume

336.23

Å³

Cell a

13.1841

Cell b

13.1841

Cell c

13.1841

α Angle

157.56

β Angle

157.38

γ Angle

32.08

Space Group

Ima2

Point Group

mm2

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
6.98	12.6710	2.5	(1,1,-1)
13.98	6.3355	26.5	(2,2,-2)
17.50	5.0672	3.3	(1,0,0)
20.13	4.4107	3.2	(2,1,-1)
21.03	4.2237	5.9	(3,3,-3)
24.44	3.6424	3.5	(0,0,1)
24.59	3.6198	2.8	(3,2,-2)
25.44	3.5007	30.4	(1,1,0)
28.17	3.1677	4.6	(4,4,-4)
28.26	3.1577	92.7	(2,2,-1)
30.13	2.9658	1.5	(4,3,-3)
32.46	2.7584	100.0	(3,3,-2)
34.69	2.5858	40.6	(1,-1,1)
34.98	2.5655	42.4	(1,-1,-1)
35.42	2.5342	43.4	(5,5,-5)
35.43	2.5336	2.4	(2,0,0)
35.71	2.5145	3.5	(0,2,0)
37.57	2.3941	3.1	(3,1,-1)
37.63	2.3903	45.3	(4,4,-3)
37.83	2.3779	2.6	(1,3,-1)
39.17	2.2996	1.3	(1,0,1)
40.92	2.2053	4.0	(4,2,-2)
41.17	2.1927	3.4	(2,4,-2)
42.82	2.1118	4.8	(6,6,-6)

Get direct link

Energy Properties

Formation Energy/atom

-1.69805

eV/atom

Energy/atom

-6.25547

eV/atom

Energy above Hull

0.1342

eV/atom

Uncorrected Energy

-5.6667

eV/atom

Volume/atom

14.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.2467

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

7.5239

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.704%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9976

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.722

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjld aaadywwe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043304

Reference Citation

The crystal structure and related material properties of Sr2FeCu2O7 were obtained from the Materials Project database (MP-ID: mp-1043304, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sr2FeCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.18413681
_cell_length_b   13.18413681
_cell_length_c   13.18413681
_cell_angle_alpha   157.55865834
_cell_angle_beta   157.37861009
_cell_angle_gamma   32.07674665
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2FeCu2O7
_chemical_formula_sum   'Sr4 Fe2 Cu4 O14'
_cell_volume   336.22657596
_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
  Sr  Sr0  1  0.64560400  0.62647600  0.97440800  1.0
  Sr  Sr1  1  0.35439600  0.32880400  0.98087200  1.0
  Sr  Sr2  1  0.15206900  0.12647600  0.98087200  1.0
  Sr  Sr3  1  0.84793100  0.82880400  0.97440800  1.0
  Fe  Fe4  1  0.18439700  0.77746600  0.46186300  1.0
  Fe  Fe5  1  0.81560300  0.27746600  0.59306800  1.0
  Cu  Cu6  1  0.56096900  0.03789700  0.47948800  1.0
  Cu  Cu7  1  0.43903100  0.91852000  0.47692800  1.0
  Cu  Cu8  1  0.05840900  0.53789700  0.47692800  1.0
  Cu  Cu9  1  0.94159100  0.41852000  0.47948800  1.0
  O  O10  1  0.83593400  0.65397100  0.98990500  1.0
  O  O11  1  0.16406600  0.15397100  0.81803700  1.0
  O  O12  1  0.32648400  0.30445800  0.47992400  1.0
  O  O13  1  0.67351600  0.15344100  0.97797400  1.0
  O  O14  1  0.32453400  0.80445800  0.97797400  1.0
  O  O15  1  0.67546600  0.65344100  0.47992400  1.0
  O  O16  1  0.82618000  0.80421300  0.47772600  1.0
  O  O17  1  0.17382000  0.65154600  0.97803300  1.0
  O  O18  1  0.82648600  0.30421300  0.97803300  1.0
  O  O19  1  0.17351400  0.15154600  0.47772600  1.0
  O  O20  1  0.19573700  0.65140400  0.48588000  1.0
  O  O21  1  0.80426300  0.29014300  0.45566800  1.0
  O  O22  1  0.66552400  0.15140400  0.45566800  1.0
  O  O23  1  0.33447600  0.79014300  0.48588000  1.0

Get direct link