Sr6Ca2Mn5(FeO8)3

High-Entropy Materials HEA

MP-ID: mp-1077671 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

Sr6Ca2Mn5(FeO8)3

MP-ID

mp-1077671

Elements

Sites

Density

5.0704

g/cm³

Volume

469.01

Å³

Cell a

7.7515

Cell b

7.7568

Cell c

7.8003

α Angle

90.00

β Angle

90.00

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
11.42	7.7515	3.9	(1,0,0)
16.11	5.5002	2.1	(0,1,1)
16.11	5.5002	2.3	(0,1,-1)
19.79	4.4857	3.1	(1,1,1)
19.79	4.4857	3.1	(1,1,-1)
25.57	3.4840	1.9	(1,0,2)
25.68	3.4685	1.9	(1,2,0)
28.17	3.1682	1.6	(2,1,1)
28.17	3.1682	1.4	(2,1,-1)
32.56	2.7501	50.1	(0,2,2)
32.56	2.7501	50.1	(0,2,-2)
32.57	2.7492	100.0	(2,0,2)
32.66	2.7415	99.2	(2,2,0)
40.21	2.2429	18.5	(2,2,2)
40.21	2.2428	18.5	(2,2,-2)
46.57	1.9501	41.6	(0,0,4)
46.85	1.9392	40.8	(0,4,0)
46.88	1.9379	40.7	(4,0,0)
58.04	1.5891	18.6	(2,2,4)
58.04	1.5891	18.6	(2,2,-4)
58.22	1.5847	18.4	(2,4,2)
58.22	1.5846	18.4	(2,4,-2)
58.24	1.5841	18.4	(4,2,2)
58.24	1.5841	18.4	(4,2,-2)

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Energy Properties

Formation Energy/atom

-2.35722

eV/atom

Energy/atom

-7.46065

eV/atom

Energy above Hull

0.0494

eV/atom

Uncorrected Energy

-6.6708

eV/atom

Volume/atom

11.73

Å³

c/a Ratio

1.0063

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.6036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.063120

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

1.1951

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9356

J/mol·K

Ω Parameter

12.9237

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0686

smaller = more stable mixing

VEC

4.275

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.440

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaackork aaaczawx aaadrvfu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077671

Reference Citation

The crystal structure and related material properties of Sr6Ca2Mn5(FeO8)3 were obtained from the Materials Project database (MP-ID: mp-1077671, 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_Sr6Ca2Mn5(FeO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75153000
_cell_length_b   7.75680500
_cell_length_c   7.80028400
_cell_angle_alpha   89.99916998
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr6Ca2Mn5(FeO8)3
_chemical_formula_sum   'Sr6 Ca2 Mn5 Fe3 O24'
_cell_volume   469.00850806
_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  0.25062200  0.74951900  0.25100600  1.0
  Sr  Sr1  1  0.25052300  0.25049800  0.25096400  1.0
  Sr  Sr2  1  0.74947600  0.25058800  0.25108900  1.0
  Sr  Sr3  1  0.25052300  0.74950200  0.74903600  1.0
  Sr  Sr4  1  0.25062200  0.25048100  0.74899400  1.0
  Sr  Sr5  1  0.74947600  0.74941200  0.74891100  1.0
  Ca  Ca6  1  0.74918600  0.74922900  0.25141500  1.0
  Ca  Ca7  1  0.74918600  0.25077100  0.74858500  1.0
  Mn  Mn8  1  0.50138100  0.50000000  0.00000000  1.0
  Mn  Mn9  1  0.99876900  0.00000000  0.50000000  1.0
  Mn  Mn10  1  0.99843900  0.50000000  0.50000000  1.0
  Mn  Mn11  1  0.50143900  0.00000000  0.50000000  1.0
  Mn  Mn12  1  0.50127100  0.50000000  0.50000000  1.0
  Fe  Fe13  1  0.99853800  0.00000000  0.00000000  1.0
  Fe  Fe14  1  0.99847400  0.50000000  0.00000000  1.0
  Fe  Fe15  1  0.50132600  0.00000000  0.00000000  1.0
  O  O16  1  0.99643700  0.99776000  0.25273500  1.0
  O  O17  1  0.99661900  0.50217800  0.25452100  1.0
  O  O18  1  0.50340100  0.99781700  0.25450700  1.0
  O  O19  1  0.50372700  0.50276800  0.25075700  1.0
  O  O20  1  0.99643700  0.00224000  0.74726500  1.0
  O  O21  1  0.99661900  0.49782200  0.74547900  1.0
  O  O22  1  0.50340100  0.00218300  0.74549300  1.0
  O  O23  1  0.50372700  0.49723200  0.74924300  1.0
  O  O24  1  0.24810300  0.00000000  0.00000000  1.0
  O  O25  1  0.25281600  0.50000000  0.00000000  1.0
  O  O26  1  0.75174900  0.00000000  0.00000000  1.0
  O  O27  1  0.74702100  0.50000000  0.00000000  1.0
  O  O28  1  0.24969400  0.00000000  0.50000000  1.0
  O  O29  1  0.25047400  0.50000000  0.50000000  1.0
  O  O30  1  0.75035800  0.00000000  0.50000000  1.0
  O  O31  1  0.74963100  0.50000000  0.50000000  1.0
  O  O32  1  0.99673600  0.75185700  0.00200900  1.0
  O  O33  1  0.99673600  0.24814300  0.99799100  1.0
  O  O34  1  0.50339200  0.74712300  0.00210100  1.0
  O  O35  1  0.50339200  0.25287700  0.99789900  1.0
  O  O36  1  0.99648400  0.75033600  0.49732100  1.0
  O  O37  1  0.99648400  0.24966400  0.50267900  1.0
  O  O38  1  0.50365300  0.74957400  0.49712600  1.0
  O  O39  1  0.50365300  0.25042600  0.50287400  1.0

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