Sr4Ca4Mn5(FeO8)3

High-Entropy Materials HEA

MP-ID: mp-1076058 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sr4Ca4Mn5(FeO8)3

MP-ID

mp-1076058

Elements

Sites

Density

4.8102

g/cm³

Volume

461.55

Å³

Cell a

7.7142

Cell b

7.7145

Cell c

7.7557

α Angle

90.00

β Angle

90.00

γ Angle

89.99

Space Group

Point Group

Crystal System

Triclinic

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
11.47	7.7145	9.7	(0,1,0)
16.21	5.4696	5.2	(0,1,1)
16.21	5.4695	5.7	(0,1,-1)
16.25	5.4556	5.4	(1,1,0)
16.25	5.4542	5.3	(1,-1,0)
19.90	4.4622	3.8	(1,1,1)
19.90	4.4622	3.8	(1,1,-1)
19.90	4.4614	3.8	(1,-1,-1)
19.90	4.4614	3.8	(1,-1,1)
22.93	3.8779	2.5	(0,0,2)
23.06	3.8573	2.4	(0,2,0)
23.06	3.8571	2.5	(2,0,0)
25.71	3.4648	2.3	(0,1,2)
25.71	3.4647	2.3	(0,1,-2)
25.82	3.4503	2.3	(2,1,0)
25.83	3.4496	2.3	(2,-1,0)
28.23	3.1608	1.8	(1,1,2)
28.23	3.1607	1.8	(1,1,-2)
28.24	3.1605	1.9	(1,-1,-2)
28.24	3.1605	1.9	(1,-1,2)
28.31	3.1524	1.9	(2,1,1)
28.31	3.1524	1.7	(2,1,-1)
28.32	3.1519	1.9	(2,-1,-1)
28.32	3.1519	1.7	(2,-1,1)

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Energy Properties

Formation Energy/atom

-2.34727

eV/atom

Energy/atom

-7.46635

eV/atom

Energy above Hull

0.0678

eV/atom

Uncorrected Energy

-6.6765

eV/atom

Volume/atom

11.54

Å³

c/a Ratio

1.0054

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.4425

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.063790

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

6.6408

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.592%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0648

smaller = more stable mixing

VEC

4.275

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.879

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7588

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjfwy aaadzoug

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076058

Reference Citation

The crystal structure and related material properties of Sr4Ca4Mn5(FeO8)3 were obtained from the Materials Project database (MP-ID: mp-1076058, 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_Sr4Ca4Mn5(FeO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71418600
_cell_length_b   7.71453125
_cell_length_c   7.75572800
_cell_angle_alpha   89.99896568
_cell_angle_beta   89.99976360
_cell_angle_gamma   89.98530941
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4Ca4Mn5(FeO8)3
_chemical_formula_sum   'Sr4 Ca4 Mn5 Fe3 O24'
_cell_volume   461.55366542
_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  0.74961700  0.25034200  0.25085600  1.0
  Sr  Sr1  1  0.25041700  0.25037600  0.25064500  1.0
  Sr  Sr2  1  0.25049400  0.25035400  0.74931500  1.0
  Sr  Sr3  1  0.74955300  0.74962500  0.74928500  1.0
  Ca  Ca4  1  0.74927400  0.74944800  0.25103700  1.0
  Ca  Ca5  1  0.25073300  0.74944600  0.25132200  1.0
  Ca  Ca6  1  0.74928200  0.25054800  0.74878300  1.0
  Ca  Ca7  1  0.25059900  0.74947300  0.74873200  1.0
  Mn  Mn8  1  0.50004300  0.50128800  0.99996500  1.0
  Mn  Mn9  1  0.99994300  0.99884900  0.50006600  1.0
  Mn  Mn10  1  0.50005900  0.99858300  0.50007000  1.0
  Mn  Mn11  1  0.99995500  0.50142400  0.50006600  1.0
  Mn  Mn12  1  0.50006200  0.50118200  0.50008800  1.0
  Fe  Fe13  1  0.99996000  0.99865800  0.99995500  1.0
  Fe  Fe14  1  0.50003900  0.99866500  0.99996600  1.0
  Fe  Fe15  1  0.99996000  0.50128000  0.99997400  1.0
  O  O16  1  0.99994100  0.99453600  0.25250100  1.0
  O  O17  1  0.50003800  0.99474700  0.25429400  1.0
  O  O18  1  0.99994600  0.50520300  0.25431700  1.0
  O  O19  1  0.49998500  0.50610000  0.25073000  1.0
  O  O20  1  0.00010700  0.99869100  0.74750700  1.0
  O  O21  1  0.49993100  0.99876600  0.74568200  1.0
  O  O22  1  0.00008700  0.50121500  0.74567200  1.0
  O  O23  1  0.49999500  0.50089700  0.74923800  1.0
  O  O24  1  0.99811200  0.24834900  0.99807200  1.0
  O  O25  1  0.50203100  0.25266900  0.99797600  1.0
  O  O26  1  0.00170600  0.75161100  0.00175400  1.0
  O  O27  1  0.49814200  0.74716400  0.00186700  1.0
  O  O28  1  0.99736200  0.24957700  0.50249300  1.0
  O  O29  1  0.50265800  0.25029400  0.50265000  1.0
  O  O30  1  0.00256100  0.75046100  0.49765500  1.0
  O  O31  1  0.49740700  0.74976900  0.49744000  1.0
  O  O32  1  0.75162100  0.99871800  0.00007500  1.0
  O  O33  1  0.24837000  0.99510400  0.99996600  1.0
  O  O34  1  0.74724100  0.50127200  0.00007400  1.0
  O  O35  1  0.25276000  0.50514600  0.99995900  1.0
  O  O36  1  0.75042500  0.99929200  0.49994000  1.0
  O  O37  1  0.24956900  0.99410600  0.50004600  1.0
  O  O38  1  0.74973300  0.50076200  0.49994900  1.0
  O  O39  1  0.25028100  0.50600900  0.50001800  1.0

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