Sr2Ca2Mn(FeO4)3

High-Entropy Materials HEA

MP-ID: mp-1076410 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sr2Ca2Mn(FeO4)3

MP-ID

mp-1076410

Elements

Sites

Density

4.7882

g/cm³

Volume

464.62

Å³

Cell a

7.7348

Cell b

7.7503

Cell c

7.7505

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	7.7505	5.5	(0,0,1)
16.17	5.4804	2.6	(0,1,1)
16.17	5.4803	2.9	(0,1,-1)
16.19	5.4749	5.5	(1,0,1)
19.85	4.4717	3.7	(1,1,1)
19.86	4.4717	3.7	(1,1,-1)
22.95	3.8752	1.5	(0,0,2)
22.95	3.8752	1.5	(0,2,0)
23.00	3.8674	1.5	(2,0,0)
25.70	3.4661	1.1	(0,2,1)
25.70	3.4660	1.1	(0,2,-1)
25.74	3.4605	2.2	(2,0,1)
28.21	3.1630	1.7	(1,2,1)
28.21	3.1630	1.7	(1,2,-1)
28.24	3.1598	1.8	(2,1,1)
28.24	3.1598	1.6	(2,1,-1)
32.68	2.7402	50.1	(0,2,2)
32.68	2.7402	50.2	(0,2,-2)
32.71	2.7374	100.0	(2,0,2)
32.71	2.7374	100.0	(2,2,0)
40.34	2.2359	14.7	(2,2,2)
40.34	2.2358	14.7	(2,2,-2)
46.89	1.9376	43.8	(0,0,4)
46.89	1.9376	43.8	(0,4,0)

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Energy Properties

Formation Energy/atom

-2.25882

eV/atom

Energy/atom

-7.32601

eV/atom

Energy above Hull

0.0441

eV/atom

Uncorrected Energy

-6.4920

eV/atom

Volume/atom

11.62

Å³

c/a Ratio

1.0020

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.1609

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069220

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

1.2014

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9882

J/mol·K

Ω Parameter

4.5458

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.598%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0467

smaller = more stable mixing

VEC

4.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.312

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7465

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjgjk aaadzrga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076410

Reference Citation

The crystal structure and related material properties of Sr2Ca2Mn(FeO4)3 were obtained from the Materials Project database (MP-ID: mp-1076410, 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…

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Raw CIF Data

# generated using pymatgen
data_Sr2Ca2Mn(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73477500
_cell_length_b   7.75033300
_cell_length_c   7.75048700
_cell_angle_alpha   89.99879502
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Ca2Mn(FeO4)3
_chemical_formula_sum   'Sr4 Ca4 Mn2 Fe6 O24'
_cell_volume   464.61907919
_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  0.50000000  0.25015700  0.25020100  1.0
  Sr  Sr1  1  0.50000000  0.74984400  0.25020100  1.0
  Sr  Sr2  1  0.00000000  0.74981800  0.25019700  1.0
  Sr  Sr3  1  0.00000000  0.25016400  0.74978800  1.0
  Ca  Ca4  1  0.50000000  0.25016800  0.74979800  1.0
  Ca  Ca5  1  0.50000000  0.74983500  0.74980000  1.0
  Ca  Ca6  1  0.00000000  0.25017100  0.25019600  1.0
  Ca  Ca7  1  0.00000000  0.74984400  0.74979300  1.0
  Mn  Mn8  1  0.24998200  0.50000500  0.50064300  1.0
  Mn  Mn9  1  0.75001800  0.50000500  0.50064300  1.0
  Fe  Fe10  1  0.24998700  0.00000700  0.99936100  1.0
  Fe  Fe11  1  0.24999200  0.49999100  0.99933700  1.0
  Fe  Fe12  1  0.24999200  0.00000700  0.50064700  1.0
  Fe  Fe13  1  0.75001300  0.00000700  0.99936100  1.0
  Fe  Fe14  1  0.75000800  0.49999100  0.99933700  1.0
  Fe  Fe15  1  0.75000800  0.00000700  0.50064700  1.0
  O  O16  1  0.50000000  0.00000900  0.99747200  1.0
  O  O17  1  0.50000000  0.49999000  0.99750000  1.0
  O  O18  1  0.50000000  0.00000600  0.50251600  1.0
  O  O19  1  0.50000000  0.49998900  0.50255300  1.0
  O  O20  1  0.00000000  0.99999400  0.99982400  1.0
  O  O21  1  0.00000000  0.50000700  0.99981900  1.0
  O  O22  1  0.00000000  0.99999600  0.50016300  1.0
  O  O23  1  0.00000000  0.50000800  0.50012700  1.0
  O  O24  1  0.24882000  0.00116800  0.24922800  1.0
  O  O25  1  0.24879300  0.49880600  0.25240900  1.0
  O  O26  1  0.25115700  0.99884400  0.75076800  1.0
  O  O27  1  0.25118200  0.50117600  0.74758100  1.0
  O  O28  1  0.75118000  0.00116800  0.24922800  1.0
  O  O29  1  0.75120700  0.49880600  0.25240900  1.0
  O  O30  1  0.74884300  0.99884400  0.75076800  1.0
  O  O31  1  0.74881800  0.50117600  0.74758100  1.0
  O  O32  1  0.25001800  0.24924300  0.99981800  1.0
  O  O33  1  0.24998000  0.75075200  0.99748700  1.0
  O  O34  1  0.25000200  0.25243200  0.50018900  1.0
  O  O35  1  0.24999500  0.74756900  0.50255600  1.0
  O  O36  1  0.74998200  0.24924300  0.99981800  1.0
  O  O37  1  0.75002000  0.75075200  0.99748700  1.0
  O  O38  1  0.74999800  0.25243200  0.50018900  1.0
  O  O39  1  0.75000500  0.74756900  0.50255600  1.0

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