Sr3Ca5Mn4(FeO6)4

High-Entropy Materials HEA

MP-ID: mp-1075968 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sr3Ca5Mn4(FeO6)4

MP-ID

mp-1075968

Elements

Sites

Density

4.6463

g/cm³

Volume

461.16

Å³

Cell a

7.7276

Cell b

7.7276

Cell c

7.7226

α Angle

89.98

β Angle

89.98

γ Angle

89.98

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
11.45	7.7276	2.6	(1,0,0)
11.46	7.7226	11.8	(0,0,1)
16.22	5.4633	1.6	(1,0,1)
16.23	5.4616	1.3	(1,0,-1)
19.91	4.4600	1.1	(1,-1,1)
23.02	3.8638	6.7	(2,0,0)
23.03	3.8613	3.3	(0,0,2)
25.78	3.4559	5.8	(2,0,1)
25.79	3.4550	5.8	(2,0,-1)
32.77	2.7326	50.1	(2,2,0)
32.79	2.7317	100.0	(2,0,2)
32.79	2.7316	50.0	(2,-2,0)
32.80	2.7308	99.9	(2,0,-2)
34.82	2.5765	1.3	(2,2,1)
34.83	2.5757	1.3	(2,2,-1)
34.84	2.5753	2.6	(2,-2,1)
34.85	2.5742	2.3	(0,0,3)
40.43	2.2310	6.8	(2,2,2)
40.45	2.2301	6.8	(2,2,-2)
40.45	2.2300	13.6	(2,-2,2)
42.18	2.1426	1.1	(2,0,3)
42.19	2.1420	1.1	(2,0,-3)
47.04	1.9319	90.9	(4,0,0)
47.07	1.9306	45.2	(0,0,4)

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Energy Properties

Formation Energy/atom

-2.31587

eV/atom

Energy/atom

-7.42548

eV/atom

Energy above Hull

0.0644

eV/atom

Uncorrected Energy

-6.6209

eV/atom

Volume/atom

11.53

Å³

c/a Ratio

0.9994

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

31.3116

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.067900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2212

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1532

J/mol·K

Ω Parameter

4.6352

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.503%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0569

smaller = more stable mixing

VEC

4.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.279

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7588

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjfuy aaadzhjo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075968

Reference Citation

The crystal structure and related material properties of Sr3Ca5Mn4(FeO6)4 were obtained from the Materials Project database (MP-ID: mp-1075968, 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_Sr3Ca5Mn4(FeO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72762790
_cell_length_b   7.72762790
_cell_length_c   7.72257776
_cell_angle_alpha   89.98204423
_cell_angle_beta   89.98204423
_cell_angle_gamma   89.97925957
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Ca5Mn4(FeO6)4
_chemical_formula_sum   'Sr3 Ca5 Mn4 Fe4 O24'
_cell_volume   461.16317679
_cell_formula_units_Z   1
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  0.25055700  0.74951400  0.74932400  1.0
  Sr  Sr1  1  0.25047100  0.25047100  0.74936200  1.0
  Sr  Sr2  1  0.74951400  0.25055700  0.74932400  1.0
  Ca  Ca3  1  0.25086300  0.74912400  0.25087900  1.0
  Ca  Ca4  1  0.25092500  0.25092500  0.25086800  1.0
  Ca  Ca5  1  0.74916200  0.74916200  0.74905800  1.0
  Ca  Ca6  1  0.74910300  0.74910300  0.25094000  1.0
  Ca  Ca7  1  0.74912400  0.25086300  0.25087900  1.0
  Mn  Mn8  1  0.99913500  0.50072000  0.49801000  1.0
  Mn  Mn9  1  0.50074500  0.50074500  0.00258000  1.0
  Mn  Mn10  1  0.50072000  0.99913500  0.49801000  1.0
  Mn  Mn11  1  0.50067400  0.50067400  0.49790800  1.0
  Fe  Fe12  1  0.99921600  0.99921600  0.00237000  1.0
  Fe  Fe13  1  0.99923300  0.50077700  0.00233800  1.0
  Fe  Fe14  1  0.99918100  0.99918100  0.49771700  1.0
  Fe  Fe15  1  0.50077700  0.99923300  0.00233800  1.0
  O  O16  1  0.24614900  0.99926900  0.00641800  1.0
  O  O17  1  0.25323300  0.50038300  0.00669500  1.0
  O  O18  1  0.25254500  0.99944300  0.49299500  1.0
  O  O19  1  0.25092100  0.50041900  0.49284300  1.0
  O  O20  1  0.75374400  0.99722200  0.00424000  1.0
  O  O21  1  0.74678500  0.50322800  0.00420400  1.0
  O  O22  1  0.74748600  0.99701400  0.49590100  1.0
  O  O23  1  0.74912900  0.50329400  0.49576000  1.0
  O  O24  1  0.99709000  0.99709000  0.75388900  1.0
  O  O25  1  0.99688400  0.50335800  0.74648200  1.0
  O  O26  1  0.99922300  0.99922300  0.24644000  1.0
  O  O27  1  0.99936900  0.50049400  0.25344400  1.0
  O  O28  1  0.50335800  0.99688400  0.74648200  1.0
  O  O29  1  0.50343700  0.50343700  0.74891000  1.0
  O  O30  1  0.50049400  0.99936900  0.25344400  1.0
  O  O31  1  0.50047900  0.50047900  0.25089200  1.0
  O  O32  1  0.99722200  0.75374400  0.00424000  1.0
  O  O33  1  0.99926900  0.24614900  0.00641800  1.0
  O  O34  1  0.99701400  0.74748600  0.49590100  1.0
  O  O35  1  0.99944300  0.25254500  0.49299500  1.0
  O  O36  1  0.50322800  0.74678500  0.00420400  1.0
  O  O37  1  0.50038300  0.25323300  0.00669500  1.0
  O  O38  1  0.50329400  0.74912900  0.49576000  1.0
  O  O39  1  0.50041900  0.25092100  0.49284300  1.0

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