Sr6Ca2Mn3Fe5O24

High-Entropy Materials HEA

MP-ID: mp-1077670 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

Sr6Ca2Mn3Fe5O24

MP-ID

mp-1077670

Elements

Sites

Density

5.0578

g/cm³

Volume

470.77

Å³

Cell a

7.7694

Cell b

7.7742

Cell c

7.7941

α Angle

89.99

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
11.39	7.7694	3.9	(1,0,0)
16.10	5.5046	2.2	(0,1,1)
16.10	5.5039	2.2	(0,1,-1)
19.77	4.4915	3.0	(1,1,1)
19.77	4.4911	3.0	(1,1,-1)
25.57	3.4834	1.8	(1,0,2)
25.63	3.4763	1.8	(1,2,0)
28.11	3.1739	1.4	(2,1,1)
28.12	3.1738	1.5	(2,1,-1)
32.53	2.7523	50.1	(0,2,2)
32.54	2.7519	50.0	(0,2,-2)
32.55	2.7512	100.0	(2,0,2)
32.59	2.7477	99.6	(2,2,0)
40.15	2.2458	17.9	(2,2,2)
40.16	2.2456	17.9	(2,2,-2)
46.61	1.9485	41.3	(0,0,4)
46.74	1.9436	40.9	(0,4,0)
46.77	1.9423	40.8	(4,0,0)
58.03	1.5895	18.6	(2,2,4)
58.03	1.5894	18.6	(2,2,-4)
58.11	1.5875	18.5	(2,4,2)
58.11	1.5874	18.5	(2,4,-2)
58.13	1.5870	18.5	(4,2,2)
58.13	1.5869	18.5	(4,2,-2)

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Energy Properties

Formation Energy/atom

-2.30020

eV/atom

Energy/atom

-7.36903

eV/atom

Energy above Hull

0.0367

eV/atom

Uncorrected Energy

-6.5497

eV/atom

Volume/atom

11.77

Å³

c/a Ratio

1.0032

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

31.8289

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.067610

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

9.9809

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.777%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0567

smaller = more stable mixing

VEC

4.325

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.584

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaackoyh aaadzrur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077670

Reference Citation

The crystal structure and related material properties of Sr6Ca2Mn3Fe5O24 were obtained from the Materials Project database (MP-ID: mp-1077670, 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_Sr6Ca2Mn3Fe5O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76935400
_cell_length_b   7.77420800
_cell_length_c   7.79409506
_cell_angle_alpha   89.99303843
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr6Ca2Mn3Fe5O24
_chemical_formula_sum   'Sr6 Ca2 Mn3 Fe5 O24'
_cell_volume   470.76781198
_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  0.74965200  0.74970000  0.25099500  1.0
  Sr  Sr1  1  0.74970200  0.74969800  0.74896000  1.0
  Sr  Sr2  1  0.25033800  0.74968800  0.74894300  1.0
  Sr  Sr3  1  0.74970200  0.25030200  0.25104000  1.0
  Sr  Sr4  1  0.74965200  0.25030000  0.74900500  1.0
  Sr  Sr5  1  0.25033800  0.25031200  0.25105700  1.0
  Ca  Ca6  1  0.25054000  0.74956700  0.25149000  1.0
  Ca  Ca7  1  0.25054000  0.25043300  0.74851000  1.0
  Mn  Mn8  1  0.49873800  0.00000000  0.50000000  1.0
  Mn  Mn9  1  0.00135100  0.50000000  0.50000000  1.0
  Mn  Mn10  1  0.49902500  0.50000000  0.50000000  1.0
  Fe  Fe11  1  0.00144100  0.00000000  0.00000000  1.0
  Fe  Fe12  1  0.00139000  0.00000000  0.50000000  1.0
  Fe  Fe13  1  0.49866800  0.00000000  0.00000000  1.0
  Fe  Fe14  1  0.00128000  0.50000000  0.00000000  1.0
  Fe  Fe15  1  0.49866400  0.50000000  0.00000000  1.0
  O  O16  1  0.00294500  0.75106400  0.00170300  1.0
  O  O17  1  0.00306900  0.74650400  0.49815900  1.0
  O  O18  1  0.49703400  0.74974700  0.00174300  1.0
  O  O19  1  0.49662600  0.74951500  0.49767300  1.0
  O  O20  1  0.00294500  0.24893600  0.99829700  1.0
  O  O21  1  0.00306900  0.25349600  0.50184100  1.0
  O  O22  1  0.49703400  0.25025300  0.99825700  1.0
  O  O23  1  0.49662600  0.25048500  0.50232700  1.0
  O  O24  1  0.75108200  0.00000000  0.00000000  1.0
  O  O25  1  0.74654200  0.00000000  0.50000000  1.0
  O  O26  1  0.24899100  0.00000000  0.00000000  1.0
  O  O27  1  0.25356000  0.00000000  0.50000000  1.0
  O  O28  1  0.74968800  0.50000000  0.00000000  1.0
  O  O29  1  0.74949200  0.50000000  0.50000000  1.0
  O  O30  1  0.25024900  0.50000000  0.00000000  1.0
  O  O31  1  0.25053400  0.50000000  0.50000000  1.0
  O  O32  1  0.00306400  0.99818200  0.24811400  1.0
  O  O33  1  0.00306400  0.00181800  0.75188600  1.0
  O  O34  1  0.49675600  0.99808500  0.25307300  1.0
  O  O35  1  0.49675600  0.00191500  0.74692700  1.0
  O  O36  1  0.00317600  0.50193500  0.25307700  1.0
  O  O37  1  0.00317600  0.49806500  0.74692300  1.0
  O  O38  1  0.49674900  0.50196100  0.25309100  1.0
  O  O39  1  0.49674900  0.49803900  0.74690900  1.0

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