Sr2Ca6Mn5(FeO8)3

High-Entropy Materials HEA

MP-ID: mp-1076268 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sr2Ca6Mn5(FeO8)3

MP-ID

mp-1076268

Elements

Sites

Density

4.5216

g/cm³

Volume

456.09

Å³

Cell a

7.6852

Cell b

7.6852

Cell c

7.7222

α Angle

90.00

β Angle

90.00

γ Angle

90.02

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
11.51	7.6852	6.0	(1,0,0)
16.31	5.4352	1.7	(1,-1,0)
16.31	5.4334	1.7	(1,1,0)
23.03	3.8611	3.3	(0,0,2)
23.15	3.8426	6.5	(2,0,0)
25.82	3.4501	2.9	(1,0,2)
25.92	3.4374	1.4	(2,-1,0)
25.93	3.4365	1.4	(2,1,0)
28.35	3.1477	1.1	(1,-1,2)
28.36	3.1473	1.2	(1,1,2)
32.88	2.7236	100.0	(2,0,2)
32.96	2.7176	24.9	(2,-2,0)
32.97	2.7167	24.8	(2,2,0)
34.95	2.5674	1.4	(2,-1,2)
34.95	2.5670	1.3	(2,1,2)
35.03	2.5617	1.1	(3,0,0)
40.60	2.2223	6.1	(2,-2,2)
40.61	2.2218	6.1	(2,2,2)
47.07	1.9305	23.9	(0,0,4)
47.31	1.9213	46.9	(4,0,0)
58.66	1.5738	8.9	(2,-2,4)
58.67	1.5737	8.9	(2,2,4)
58.81	1.5702	17.8	(4,-2,2)
58.82	1.5698	17.8	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.33921

eV/atom

Energy/atom

-7.47395

eV/atom

Energy above Hull

0.0801

eV/atom

Uncorrected Energy

-6.6841

eV/atom

Volume/atom

11.40

Å³

c/a Ratio

1.0048

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.3644

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.064380

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

4.3569

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.409%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0610

smaller = more stable mixing

VEC

4.275

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.319

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzqqa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076268

Reference Citation

The crystal structure and related material properties of Sr2Ca6Mn5(FeO8)3 were obtained from the Materials Project database (MP-ID: mp-1076268, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sr2Ca6Mn5(FeO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68521703
_cell_length_b   7.68521703
_cell_length_c   7.72217000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.01944207
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Ca6Mn5(FeO8)3
_chemical_formula_sum   'Sr2 Ca6 Mn5 Fe3 O24'
_cell_volume   456.09110910
_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  0.74937300  0.25062700  0.74953500  1.0
  Sr  Sr1  1  0.74937300  0.25062700  0.25046500  1.0
  Ca  Ca2  1  0.25085400  0.25092000  0.74873600  1.0
  Ca  Ca3  1  0.25092800  0.74907200  0.74912600  1.0
  Ca  Ca4  1  0.74908000  0.74914600  0.74873600  1.0
  Ca  Ca5  1  0.25085400  0.25092000  0.25126400  1.0
  Ca  Ca6  1  0.25092800  0.74907200  0.25087400  1.0
  Ca  Ca7  1  0.74908000  0.74914600  0.25126400  1.0
  Mn  Mn8  1  0.49897600  0.50102400  0.00000000  1.0
  Mn  Mn9  1  0.00090500  0.99909500  0.50000000  1.0
  Mn  Mn10  1  0.49877500  0.99881900  0.50000000  1.0
  Mn  Mn11  1  0.00118100  0.50122500  0.50000000  1.0
  Mn  Mn12  1  0.49916200  0.50083800  0.50000000  1.0
  Fe  Fe13  1  0.00136500  0.99863500  0.00000000  1.0
  Fe  Fe14  1  0.49869900  0.99864900  0.00000000  1.0
  Fe  Fe15  1  0.00135100  0.50130100  0.00000000  1.0
  O  O16  1  0.00408600  0.99591400  0.74748800  1.0
  O  O17  1  0.49624300  0.99614900  0.74598000  1.0
  O  O18  1  0.00385100  0.50375700  0.74598000  1.0
  O  O19  1  0.49578000  0.50422000  0.74974700  1.0
  O  O20  1  0.00408600  0.99591400  0.25251200  1.0
  O  O21  1  0.49624300  0.99614900  0.25402000  1.0
  O  O22  1  0.00385100  0.50375700  0.25402000  1.0
  O  O23  1  0.49578000  0.50422000  0.25025300  1.0
  O  O24  1  0.00543900  0.24851800  0.00000000  1.0
  O  O25  1  0.49421200  0.25274600  0.00000000  1.0
  O  O26  1  0.00206700  0.75124500  0.00000000  1.0
  O  O27  1  0.49794700  0.74770600  0.00000000  1.0
  O  O28  1  0.00690700  0.24950800  0.50000000  1.0
  O  O29  1  0.49308400  0.25012600  0.50000000  1.0
  O  O30  1  0.00124900  0.75054400  0.50000000  1.0
  O  O31  1  0.49863700  0.74995300  0.50000000  1.0
  O  O32  1  0.24875500  0.99793300  0.00000000  1.0
  O  O33  1  0.75148200  0.99456100  0.00000000  1.0
  O  O34  1  0.25229400  0.50205300  0.00000000  1.0
  O  O35  1  0.74725400  0.50578800  0.00000000  1.0
  O  O36  1  0.24945600  0.99875100  0.50000000  1.0
  O  O37  1  0.75049200  0.99309300  0.50000000  1.0
  O  O38  1  0.25004700  0.50136300  0.50000000  1.0
  O  O39  1  0.74987400  0.50691600  0.50000000  1.0

Get direct link