Sr2AlCrCu2O7

High-Entropy Materials HEA

MP-ID: mp-1043752 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sr2AlCrCu2O7

MP-ID

mp-1043752

Elements

Sites

Density

4.8166

g/cm³

Volume

340.14

Å³

Cell a

12.1040

Cell b

12.1040

Cell c

5.3843

α Angle

77.30

β Angle

77.30

γ Angle

143.14

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
7.70	11.4832	50.0	(1,-1,0)
15.43	5.7416	2.7	(2,-2,0)
16.57	5.3500	1.1	(1,0,0)
19.87	4.4674	7.0	(2,-1,0)
24.27	3.6675	9.9	(1,-1,1)
24.53	3.6297	7.9	(2,0,1)
25.26	3.5259	9.9	(3,-2,0)
27.80	3.2092	65.6	(2,-2,1)
28.03	3.1838	65.8	(3,-1,1)
31.76	2.8178	3.2	(4,-3,0)
32.55	2.7507	95.3	(1,1,0)
32.91	2.7215	67.7	(3,-3,1)
33.11	2.7060	68.9	(4,-2,1)
33.28	2.6920	100.0	(1,1,2)
36.21	2.4807	6.8	(3,-1,0)
36.73	2.4470	1.7	(1,0,-1)
36.88	2.4374	5.1	(3,-1,2)
37.08	2.4245	1.6	(2,1,1)
38.42	2.3429	3.2	(2,-1,-1)
38.76	2.3232	3.2	(3,0,1)
38.90	2.3153	1.6	(2,-1,2)
39.07	2.3057	46.3	(4,-4,1)
39.23	2.2966	66.4	(5,-5,0)
39.23	2.2962	1.9	(3,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.26046

eV/atom

Energy/atom

-6.84643

eV/atom

Energy above Hull

0.1733

eV/atom

Uncorrected Energy

-6.3227

eV/atom

Volume/atom

13.08

Å³

c/a Ratio

0.4448

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.8373

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017160

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

24.4068

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.242%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0071

smaller = more stable mixing

VEC

4.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.284

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkco aaaeaxpv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043752

Reference Citation

The crystal structure and related material properties of Sr2AlCrCu2O7 were obtained from the Materials Project database (MP-ID: mp-1043752, 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_Sr2AlCrCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.10403773
_cell_length_b   12.10403773
_cell_length_c   5.38426280
_cell_angle_alpha   77.30273080
_cell_angle_beta   77.30273080
_cell_angle_gamma   143.13871251
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AlCrCu2O7
_chemical_formula_sum   'Sr4 Al2 Cr2 Cu4 O14'
_cell_volume   340.13763338
_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  0.66146900  0.87218700  0.97280500  1.0
  Sr  Sr1  1  0.33801500  0.12863700  0.00786300  1.0
  Sr  Sr2  1  0.12863700  0.33801500  0.00786300  1.0
  Sr  Sr3  1  0.87218700  0.66146900  0.97280500  1.0
  Al  Al4  1  0.00216400  0.50297400  0.98679500  1.0
  Al  Al5  1  0.50297400  0.00216400  0.98679500  1.0
  Cr  Cr6  1  0.30959300  0.30959300  0.46660300  1.0
  Cr  Cr7  1  0.67681200  0.67681200  0.60328300  1.0
  Cu  Cu8  1  0.55475700  0.94384900  0.48759500  1.0
  Cu  Cu9  1  0.44653300  0.06114300  0.48259900  1.0
  Cu  Cu10  1  0.06114300  0.44653300  0.48259900  1.0
  Cu  Cu11  1  0.94384900  0.55475700  0.48759500  1.0
  O  O12  1  0.63735600  0.63735600  0.98162200  1.0
  O  O13  1  0.36460100  0.36460100  0.78845400  1.0
  O  O14  1  0.73106100  0.12418600  0.63117500  1.0
  O  O15  1  0.26925000  0.87671500  0.98398500  1.0
  O  O16  1  0.87671500  0.26925000  0.98398500  1.0
  O  O17  1  0.12418600  0.73106100  0.63117500  1.0
  O  O18  1  0.38388200  0.77349400  0.33257400  1.0
  O  O19  1  0.61929700  0.23167900  0.98530400  1.0
  O  O20  1  0.23167900  0.61929700  0.98530400  1.0
  O  O21  1  0.77349400  0.38388200  0.33257400  1.0
  O  O22  1  0.13135500  0.28272800  0.51498700  1.0
  O  O23  1  0.86703800  0.72629900  0.41279500  1.0
  O  O24  1  0.72629900  0.86703800  0.41279500  1.0
  O  O25  1  0.28272800  0.13135500  0.51498700  1.0

Get direct link