Sr2AlCoCu2O7

High-Entropy Materials HEA

MP-ID: mp-1042971 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2AlCoCu2O7

MP-ID

mp-1042971

Elements

Sites

Density

5.0478

g/cm³

Volume

329.12

Å³

Cell a

5.3266

Cell b

5.3908

Cell c

12.0713

α Angle

102.93

β Angle

102.69

γ Angle

90.06

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
7.71	11.4620	16.8	(0,0,1)
15.46	5.7310	1.2	(0,0,2)
16.89	5.2485	1.5	(0,1,-1)
16.90	5.2468	1.5	(0,1,0)
20.15	4.4064	3.3	(0,1,-2)
20.17	4.4035	3.4	(0,1,1)
24.73	3.6003	4.8	(1,-1,1)
24.75	3.5979	4.8	(1,-1,-1)
24.76	3.5960	4.7	(1,1,0)
24.76	3.5958	4.8	(1,1,-2)
25.50	3.4937	3.7	(0,1,-3)
25.51	3.4913	3.8	(0,1,2)
28.21	3.1633	25.3	(1,-1,2)
28.24	3.1601	25.5	(1,-1,-2)
28.24	3.1597	25.4	(1,1,1)
28.25	3.1594	25.3	(1,1,-3)
31.21	2.8655	3.8	(0,0,4)
31.97	2.7998	1.5	(0,1,-4)
31.99	2.7980	1.5	(0,1,3)
33.24	2.6954	95.4	(0,2,-1)
33.28	2.6925	46.4	(1,-1,3)
33.31	2.6898	46.0	(1,1,2)
33.31	2.6895	46.0	(1,1,-4)
33.31	2.6895	45.5	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-2.13601

eV/atom

Energy/atom

-6.52816

eV/atom

Energy above Hull

0.0806

eV/atom

Uncorrected Energy

-6.0322

eV/atom

Volume/atom

12.66

Å³

c/a Ratio

2.2662

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9994

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3039

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8404

J/mol·K

Ω Parameter

30.9296

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.255%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9939

smaller = more stable mixing

VEC

5.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.213

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachiyi aaadzelo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042971

Reference Citation

The crystal structure and related material properties of Sr2AlCoCu2O7 were obtained from the Materials Project database (MP-ID: mp-1042971, 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_Sr2AlCoCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32656338
_cell_length_b   5.39079633
_cell_length_c   12.07124501
_cell_angle_alpha   102.92915765
_cell_angle_beta   102.68669466
_cell_angle_gamma   90.05619603
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AlCoCu2O7
_chemical_formula_sum   'Sr4 Al2 Co2 Cu4 O14'
_cell_volume   329.12498297
_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  0.33911800  0.33726100  0.69965900  1.0
  Sr  Sr1  1  0.64052800  0.66137400  0.30180400  1.0
  Sr  Sr2  1  0.83843800  0.86113400  0.69981500  1.0
  Sr  Sr3  1  0.14079200  0.13730500  0.30182600  1.0
  Al  Al4  1  0.98368500  0.99933300  0.00067000  1.0
  Al  Al5  1  0.48410800  0.49835500  0.00052200  1.0
  Co  Co6  1  0.27350400  0.68512200  0.50057100  1.0
  Co  Co7  1  0.77367400  0.31275100  0.50073400  1.0
  Cu  Cu8  1  0.92363000  0.44188000  0.88260800  1.0
  Cu  Cu9  1  0.04178700  0.55736500  0.11881600  1.0
  Cu  Cu10  1  0.42338900  0.93950900  0.88271200  1.0
  Cu  Cu11  1  0.54196300  0.05932100  0.11917500  1.0
  O  O12  1  0.13641200  0.35216700  0.50074900  1.0
  O  O13  1  0.63615100  0.64523700  0.50070000  1.0
  O  O14  1  0.24959600  0.26706900  0.89214600  1.0
  O  O15  1  0.35820700  0.73174800  0.10835700  1.0
  O  O16  1  0.74964200  0.12431600  0.89340200  1.0
  O  O17  1  0.85799500  0.87572800  0.10895400  1.0
  O  O18  1  0.60369200  0.62116700  0.89049600  1.0
  O  O19  1  0.71367000  0.37798400  0.11139200  1.0
  O  O20  1  0.10357600  0.76889900  0.89012000  1.0
  O  O21  1  0.21456600  0.23076900  0.11095600  1.0
  O  O22  1  0.29595800  0.85199400  0.65332800  1.0
  O  O23  1  0.64570900  0.14658500  0.34756300  1.0
  O  O24  1  0.79563600  0.30107500  0.65387800  1.0
  O  O25  1  0.14553400  0.69745200  0.34730100  1.0

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