Sr5Ca3Mn4(FeO6)4

High-Entropy Materials HEA

MP-ID: mp-1076796 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sr5Ca3Mn4(FeO6)4

MP-ID

mp-1076796

Elements

Sites

Density

4.9137

g/cm³

Volume

468.21

Å³

Cell a

7.7705

Cell b

7.7705

Cell c

7.7543

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
11.39	7.7705	2.2	(1,0,0)
11.41	7.7543	9.7	(0,0,1)
16.15	5.4889	1.1	(1,0,1)
16.15	5.4888	1.3	(1,0,-1)
25.65	3.4737	4.6	(2,0,1)
25.65	3.4736	4.6	(2,0,-1)
32.59	2.7473	50.2	(2,2,0)
32.59	2.7472	50.1	(2,-2,0)
32.63	2.7445	100.0	(2,0,2)
32.63	2.7444	100.0	(2,0,-2)
34.64	2.5896	1.1	(2,2,1)
34.64	2.5896	1.1	(2,2,-1)
34.64	2.5895	2.1	(2,-2,1)
34.71	2.5848	1.8	(0,0,3)
40.23	2.2416	8.4	(2,2,2)
40.23	2.2416	8.4	(2,2,-2)
40.23	2.2416	16.8	(2,-2,2)
46.76	1.9426	85.0	(4,0,0)
46.87	1.9386	42.0	(0,0,4)
58.18	1.5856	18.4	(4,2,2)
58.18	1.5856	18.4	(4,2,-2)
58.18	1.5856	18.4	(4,-2,2)
58.18	1.5856	18.4	(4,-2,-2)
58.25	1.5840	9.2	(2,2,4)

Get direct link

Energy Properties

Formation Energy/atom

-2.32625

eV/atom

Energy/atom

-7.42020

eV/atom

Energy above Hull

0.0498

eV/atom

Uncorrected Energy

-6.6156

eV/atom

Volume/atom

11.71

Å³

c/a Ratio

0.9979

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

31.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.068350

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

7.6823

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.684%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0608

smaller = more stable mixing

VEC

4.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.768

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7588

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjgyt aaadzlol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076796

Reference Citation

The crystal structure and related material properties of Sr5Ca3Mn4(FeO6)4 were obtained from the Materials Project database (MP-ID: mp-1076796, 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_Sr5Ca3Mn4(FeO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77046218
_cell_length_b   7.77046218
_cell_length_c   7.75429701
_cell_angle_alpha   89.99841165
_cell_angle_beta   89.99841165
_cell_angle_gamma   89.99832113
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr5Ca3Mn4(FeO6)4
_chemical_formula_sum   'Sr5 Ca3 Mn4 Fe4 O24'
_cell_volume   468.20509234
_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  0.74905900  0.25101500  0.25073400  1.0
  Sr  Sr1  1  0.25095400  0.25095400  0.25066400  1.0
  Sr  Sr2  1  0.74903800  0.74903800  0.25060300  1.0
  Sr  Sr3  1  0.25101500  0.74905900  0.25073400  1.0
  Sr  Sr4  1  0.74898900  0.74898900  0.74931300  1.0
  Ca  Ca5  1  0.74861500  0.25128900  0.74898500  1.0
  Ca  Ca6  1  0.25137300  0.25137300  0.74904300  1.0
  Ca  Ca7  1  0.25128900  0.74861500  0.74898500  1.0
  Mn  Mn8  1  0.49942200  0.00079900  0.50172200  1.0
  Mn  Mn9  1  0.49938700  0.49938700  0.99763200  1.0
  Mn  Mn10  1  0.00079900  0.49942200  0.50172200  1.0
  Mn  Mn11  1  0.49949400  0.49949400  0.50154500  1.0
  Fe  Fe12  1  0.00078200  0.00078200  0.99779600  1.0
  Fe  Fe13  1  0.49946900  0.00060000  0.99808700  1.0
  Fe  Fe14  1  0.00060900  0.00060900  0.50173100  1.0
  Fe  Fe15  1  0.00060000  0.49946900  0.99808700  1.0
  O  O16  1  0.00076500  0.24698200  0.99388900  1.0
  O  O17  1  0.49932100  0.25372500  0.99367400  1.0
  O  O18  1  0.00066500  0.25376200  0.50645300  1.0
  O  O19  1  0.49955300  0.25093800  0.50719500  1.0
  O  O20  1  0.00276700  0.75323900  0.99572800  1.0
  O  O21  1  0.49706400  0.74615200  0.99578600  1.0
  O  O22  1  0.00292100  0.74618300  0.50417800  1.0
  O  O23  1  0.49655500  0.74898900  0.50434600  1.0
  O  O24  1  0.00073200  0.00073200  0.24659100  1.0
  O  O25  1  0.49946600  0.00062700  0.25390300  1.0
  O  O26  1  0.00256400  0.00256400  0.75286800  1.0
  O  O27  1  0.49717300  0.00272800  0.74633600  1.0
  O  O28  1  0.00062700  0.49946600  0.25390300  1.0
  O  O29  1  0.49957500  0.49957500  0.25109300  1.0
  O  O30  1  0.00272800  0.49717300  0.74633600  1.0
  O  O31  1  0.49666200  0.49666200  0.74909200  1.0
  O  O32  1  0.75323900  0.00276700  0.99572800  1.0
  O  O33  1  0.24698200  0.00076500  0.99388900  1.0
  O  O34  1  0.74618300  0.00292100  0.50417800  1.0
  O  O35  1  0.25376200  0.00066500  0.50645300  1.0
  O  O36  1  0.74615200  0.49706400  0.99578600  1.0
  O  O37  1  0.25372500  0.49932100  0.99367400  1.0
  O  O38  1  0.74898900  0.49655500  0.50434600  1.0
  O  O39  1  0.25093800  0.49955300  0.50719500  1.0

Get direct link