Sr2AlCu3O7

High-Entropy Materials HEA

MP-ID: mp-1046382 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Sr2AlCu3O7

MP-ID

mp-1046382

Elements

Sites

Density

5.1241

g/cm³

Volume

327.21

Å³

Cell a

5.3600

Cell b

5.2992

Cell c

12.1172

α Angle

102.61

β Angle

102.70

γ Angle

90.05

Space Group

Point Group

Crystal System

Monoclinic

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
7.67	11.5202	10.6	(0,0,1)
17.17	5.1645	3.3	(0,1,0)
17.17	5.1643	3.3	(0,1,-1)
20.36	4.3619	2.9	(0,1,1)
20.36	4.3615	2.9	(0,1,-2)
24.84	3.5838	3.4	(1,-1,1)
24.86	3.5822	3.5	(1,-1,-1)
24.86	3.5812	3.3	(1,1,0)
24.88	3.5793	3.3	(1,1,-2)
25.62	3.4774	2.0	(0,1,2)
25.62	3.4771	2.0	(0,1,-3)
28.28	3.1555	24.1	(1,-1,2)
28.30	3.1538	23.3	(1,1,1)
28.30	3.1533	25.2	(1,-1,-2)
28.32	3.1513	26.7	(1,1,-3)
31.05	2.8800	3.1	(0,0,4)
33.29	2.6913	49.6	(1,-1,3)
33.30	2.6903	51.0	(1,1,2)
33.32	2.6892	48.5	(1,-1,-3)
33.33	2.6879	47.4	(1,1,-4)
33.44	2.6800	100.0	(2,0,-1)
33.83	2.6496	92.8	(0,2,-1)
34.35	2.6110	1.4	(2,0,0)
36.98	2.4310	1.8	(2,0,1)

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Energy Properties

Formation Energy/atom

-2.04021

eV/atom

Energy/atom

-6.19896

eV/atom

Energy above Hull

0.1027

eV/atom

Uncorrected Energy

-5.8290

eV/atom

Volume/atom

12.59

Å³

c/a Ratio

2.2607

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0033

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000010

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

1.1570

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6192

J/mol·K

Ω Parameter

78.0631

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.242%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9928

smaller = more stable mixing

VEC

5.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.071

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8346

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachnyw aaadruys aaadyyha

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046382

Reference Citation

The crystal structure and related material properties of Sr2AlCu3O7 were obtained from the Materials Project database (MP-ID: mp-1046382, 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_Sr2AlCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35995263
_cell_length_b   5.29921982
_cell_length_c   12.11720816
_cell_angle_alpha   102.61498327
_cell_angle_beta   102.70095406
_cell_angle_gamma   90.04891303
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AlCu3O7
_chemical_formula_sum   'Sr4 Al2 Cu6 O14'
_cell_volume   327.21320475
_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  0.33280000  0.34708400  0.69798600  1.0
  Sr  Sr1  1  0.63749500  0.65945500  0.30285200  1.0
  Sr  Sr2  1  0.83202800  0.85590700  0.69759900  1.0
  Sr  Sr3  1  0.13878700  0.15301000  0.30223300  1.0
  Al  Al4  1  0.98762300  0.00203300  0.00009400  1.0
  Al  Al5  1  0.48403800  0.49272100  0.00069800  1.0
  Cu  Cu6  1  0.25939800  0.69553100  0.50029100  1.0
  Cu  Cu7  1  0.76041300  0.30728800  0.50023100  1.0
  Cu  Cu8  1  0.92183300  0.44131200  0.88052900  1.0
  Cu  Cu9  1  0.04660700  0.56291900  0.11996700  1.0
  Cu  Cu10  1  0.42252100  0.93712700  0.88087500  1.0
  Cu  Cu11  1  0.54917600  0.06062900  0.12038500  1.0
  O  O12  1  0.10493100  0.35547000  0.50008600  1.0
  O  O13  1  0.60306200  0.63982400  0.50020900  1.0
  O  O14  1  0.24960700  0.26528300  0.88996900  1.0
  O  O15  1  0.36335500  0.73352800  0.10766600  1.0
  O  O16  1  0.74909500  0.12443800  0.89315700  1.0
  O  O17  1  0.86808100  0.88223300  0.11056700  1.0
  O  O18  1  0.60425600  0.62179800  0.89275800  1.0
  O  O19  1  0.71997700  0.38109200  0.11152700  1.0
  O  O20  1  0.10237700  0.76923800  0.88933400  1.0
  O  O21  1  0.22137200  0.23556400  0.10773700  1.0
  O  O22  1  0.31131500  0.83294500  0.66098400  1.0
  O  O23  1  0.65165700  0.16947500  0.33888000  1.0
  O  O24  1  0.81052100  0.32906800  0.66117400  1.0
  O  O25  1  0.15231800  0.67328900  0.33950000  1.0

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