Sr2MnAlCu2O7

High-Entropy Materials HEA

MP-ID: mp-1042903 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Sr2MnAlCu2O7

MP-ID

mp-1042903

Elements

Sites

Density

4.9818

g/cm³

Volume

330.82

Å³

Cell a

5.3261

Cell b

5.3199

Cell c

12.2626

α Angle

102.50

β Angle

102.46

γ Angle

90.00

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
7.57	11.6757	36.2	(0,0,1)
15.18	5.8378	2.9	(0,0,2)
17.09	5.1875	1.8	(0,1,0)
17.10	5.1865	1.9	(0,1,-1)
20.21	4.3930	2.3	(0,1,1)
20.22	4.3912	2.3	(0,1,-2)
24.84	3.5839	5.2	(1,1,0)
24.85	3.5830	5.2	(1,-1,1)
24.86	3.5815	5.0	(1,-1,-1)
24.86	3.5811	5.1	(1,1,-2)
25.37	3.5105	2.1	(0,1,2)
25.38	3.5089	2.1	(0,1,-3)
28.19	3.1654	24.3	(1,1,1)
28.20	3.1643	24.8	(1,-1,2)
28.22	3.1623	28.3	(1,-1,-2)
28.23	3.1616	28.4	(1,1,-3)
30.63	2.9189	2.2	(0,0,4)
33.09	2.7075	43.4	(1,1,2)
33.10	2.7065	43.1	(1,-1,3)
33.12	2.7046	39.5	(1,-1,-3)
33.13	2.7038	39.1	(1,1,-4)
33.65	2.6631	100.0	(2,0,-1)
33.70	2.6600	96.4	(0,2,-1)
37.09	2.4242	2.7	(2,0,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.25004

eV/atom

Energy/atom

-6.79824

eV/atom

Energy above Hull

0.1158

eV/atom

Uncorrected Energy

-6.3000

eV/atom

Volume/atom

12.72

Å³

c/a Ratio

2.3024

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024180

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

20.7380

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0149

smaller = more stable mixing

VEC

4.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.308

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachivn aaadrshi aaadzcaa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042903

Reference Citation

The crystal structure and related material properties of Sr2MnAlCu2O7 were obtained from the Materials Project database (MP-ID: mp-1042903, 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_Sr2MnAlCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32611079
_cell_length_b   5.31989352
_cell_length_c   12.26260287
_cell_angle_alpha   102.50318068
_cell_angle_beta   102.46261629
_cell_angle_gamma   89.99583867
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MnAlCu2O7
_chemical_formula_sum   'Sr4 Mn2 Al2 Cu4 O14'
_cell_volume   330.82294529
_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  0.32755700  0.34054900  0.70268200  1.0
  Sr  Sr1  1  0.63051700  0.65000500  0.29564600  1.0
  Sr  Sr2  1  0.82788200  0.85525800  0.70294000  1.0
  Sr  Sr3  1  0.13093400  0.13951000  0.29591300  1.0
  Mn  Mn4  1  0.26566700  0.69084100  0.49931000  1.0
  Mn  Mn5  1  0.76633200  0.30527400  0.49929300  1.0
  Al  Al6  1  0.98446900  0.01099200  0.99926200  1.0
  Al  Al7  1  0.48326700  0.49483500  0.99913300  1.0
  Cu  Cu8  1  0.91844200  0.44503200  0.88270200  1.0
  Cu  Cu9  1  0.04436600  0.56063100  0.11534000  1.0
  Cu  Cu10  1  0.41971000  0.93866100  0.88319000  1.0
  Cu  Cu11  1  0.54424400  0.05721600  0.11567000  1.0
  O  O12  1  0.12783300  0.33730300  0.49918100  1.0
  O  O13  1  0.62730100  0.65855300  0.49928000  1.0
  O  O14  1  0.24444700  0.26618600  0.89444700  1.0
  O  O15  1  0.36427500  0.72941400  0.10687500  1.0
  O  O16  1  0.74455000  0.12516500  0.89153600  1.0
  O  O17  1  0.86229700  0.87718700  0.10453400  1.0
  O  O18  1  0.59597800  0.61845100  0.88913700  1.0
  O  O19  1  0.71883800  0.37549000  0.10634100  1.0
  O  O20  1  0.09983300  0.77156100  0.89194200  1.0
  O  O21  1  0.21837400  0.23380400  0.10940200  1.0
  O  O22  1  0.29926500  0.83773800  0.65755900  1.0
  O  O23  1  0.64545000  0.15897000  0.34062100  1.0
  O  O24  1  0.80134300  0.31675900  0.65776800  1.0
  O  O25  1  0.14429600  0.68020500  0.34090200  1.0

Get direct link