Sr2CrCu2O7

High-Entropy Materials HEA

MP-ID: mp-1043413 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2CrCu2O7

MP-ID

mp-1043413

Elements

Sites

Density

4.5071

g/cm³

Volume

343.61

Å³

Cell a

13.0715

Cell b

13.0715

Cell c

13.0715

α Angle

157.23

β Angle

156.56

γ Angle

32.91

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
14.13	6.2680	35.3	(2,2,-2)
17.07	5.1955	1.7	(1,0,0)
19.81	4.4823	3.4	(2,1,-1)
21.26	4.1787	10.3	(3,3,-3)
24.04	3.7013	2.7	(0,0,1)
24.41	3.6460	4.3	(3,2,-2)
25.09	3.5498	29.3	(1,1,0)
28.00	3.1871	100.0	(2,2,-1)
28.48	3.1340	2.4	(4,4,-4)
30.09	2.9695	2.4	(4,3,-3)
32.31	2.7707	93.6	(3,3,-2)
33.75	2.6554	40.6	(1,-1,1)
34.53	2.5978	1.3	(2,0,0)
34.76	2.5806	40.3	(1,-1,-1)
35.52	2.5276	2.1	(0,2,0)
35.81	2.5072	35.1	(5,5,-5)
36.76	2.4450	5.0	(3,1,-1)
37.61	2.3918	65.1	(4,4,-3)
37.70	2.3863	4.6	(1,3,-1)
38.29	2.3508	1.4	(1,0,1)
40.24	2.2412	2.7	(4,2,-2)
41.11	2.1956	2.8	(2,4,-2)
42.94	2.1064	1.2	(2,3,-1)
43.31	2.0894	2.1	(6,6,-6)

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Energy Properties

Formation Energy/atom

-1.86780

eV/atom

Energy/atom

-6.52381

eV/atom

Energy above Hull

0.2063

eV/atom

Uncorrected Energy

-5.9565

eV/atom

Volume/atom

14.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6710

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010680

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

8.5799

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.700%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0101

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjpf aaaeasku

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043413

Reference Citation

The crystal structure and related material properties of Sr2CrCu2O7 were obtained from the Materials Project database (MP-ID: mp-1043413, 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…

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Raw CIF Data

# generated using pymatgen
data_Sr2CrCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.07147991
_cell_length_b   13.07147991
_cell_length_c   13.07147991
_cell_angle_alpha   157.22760585
_cell_angle_beta   156.55826218
_cell_angle_gamma   32.91107777
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CrCu2O7
_chemical_formula_sum   'Sr4 Cr2 Cu4 O14'
_cell_volume   343.61217814
_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  0.63658400  0.62480200  0.97092700  1.0
  Sr  Sr1  1  0.36341600  0.33434300  0.98821800  1.0
  Sr  Sr2  1  0.15387500  0.12480200  0.98821800  1.0
  Sr  Sr3  1  0.84612500  0.83434300  0.97092700  1.0
  Cr  Cr4  1  0.18163700  0.79777900  0.47941600  1.0
  Cr  Cr5  1  0.81836300  0.29777900  0.61614200  1.0
  Cu  Cu6  1  0.56330600  0.03867400  0.47988900  1.0
  Cu  Cu7  1  0.43669400  0.91658400  0.47536800  1.0
  Cu  Cu8  1  0.05878500  0.53867400  0.47536800  1.0
  Cu  Cu9  1  0.94121500  0.41658400  0.47988900  1.0
  O  O10  1  0.85879000  0.65404700  0.01283700  1.0
  O  O11  1  0.14121000  0.15404700  0.79525700  1.0
  O  O12  1  0.32600900  0.30334500  0.47842300  1.0
  O  O13  1  0.67399100  0.15241400  0.97733600  1.0
  O  O14  1  0.32492200  0.80334500  0.97733600  1.0
  O  O15  1  0.67507800  0.65241400  0.47842300  1.0
  O  O16  1  0.82783800  0.80551000  0.47753600  1.0
  O  O17  1  0.17216200  0.64969800  0.97767200  1.0
  O  O18  1  0.82797500  0.30551000  0.97767200  1.0
  O  O19  1  0.17202500  0.14969800  0.47753600  1.0
  O  O20  1  0.22928500  0.64610100  0.50291600  1.0
  O  O21  1  0.77071500  0.27363000  0.41681600  1.0
  O  O22  1  0.64318500  0.14610100  0.41681600  1.0
  O  O23  1  0.35681500  0.77363000  0.50291600  1.0

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