Sr7CaMn2(FeO4)6

High-Entropy Materials HEA

MP-ID: mp-1076597 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sr7CaMn2(FeO4)6

MP-ID

mp-1076597

Elements

Sites

Density

5.1695

g/cm³

Volume

476.16

Å³

Cell a

7.8235

Cell b

7.8235

Cell c

7.7796

α Angle

90.00

β Angle

90.00

γ Angle

90.01

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 22)

2θ	d (Å)	I	hkl
32.36	2.7662	25.2	(2,-2,0)
32.37	2.7658	25.2	(2,2,0)
32.46	2.7582	100.0	(2,0,2)
39.99	2.2543	9.5	(2,-2,2)
40.00	2.2541	9.5	(2,2,2)
46.43	1.9559	40.2	(4,0,0)
46.70	1.9449	19.7	(0,0,4)
57.79	1.5955	18.8	(4,-2,2)
57.79	1.5954	18.8	(4,2,2)
57.97	1.5910	9.3	(2,-2,4)
57.97	1.5909	9.3	(2,2,4)
67.75	1.3831	5.7	(4,-4,0)
67.76	1.3829	5.7	(4,4,0)
67.97	1.3791	22.6	(4,0,4)
77.10	1.2371	4.0	(6,-2,0)
77.11	1.2369	4.0	(6,2,0)
77.15	1.2363	8.0	(6,0,2)
77.57	1.2308	7.9	(2,0,6)
81.68	1.1789	1.8	(6,-2,2)
81.69	1.1788	1.8	(6,2,2)
86.31	1.1272	5.6	(4,-4,4)
86.32	1.1270	5.6	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.27689

eV/atom

Energy/atom

-7.32059

eV/atom

Energy above Hull

0.0206

eV/atom

Uncorrected Energy

-6.4866

eV/atom

Volume/atom

11.90

Å³

c/a Ratio

0.9944

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

33.0417

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069390

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

1.1381

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4621

J/mol·K

Ω Parameter

17.0849

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.868%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0525

smaller = more stable mixing

VEC

4.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.328

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7071

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzhlp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076597

Reference Citation

The crystal structure and related material properties of Sr7CaMn2(FeO4)6 were obtained from the Materials Project database (MP-ID: mp-1076597, 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_Sr7CaMn2(FeO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82344996
_cell_length_b   7.82344996
_cell_length_c   7.77963000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00962177
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr7CaMn2(FeO4)6
_chemical_formula_sum   'Sr7 Ca1 Mn2 Fe6 O24'
_cell_volume   476.16289999
_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  0.74941000  0.25062000  0.50000000  1.0
  Sr  Sr1  1  0.25059100  0.25059100  0.50000000  1.0
  Sr  Sr2  1  0.25062000  0.74941000  0.50000000  1.0
  Sr  Sr3  1  0.74938700  0.25057900  0.00000000  1.0
  Sr  Sr4  1  0.25057600  0.25057600  0.00000000  1.0
  Sr  Sr5  1  0.74942000  0.74942000  0.00000000  1.0
  Sr  Sr6  1  0.25057900  0.74938700  0.00000000  1.0
  Ca  Ca7  1  0.74935500  0.74935500  0.50000000  1.0
  Mn  Mn8  1  0.50049800  0.50049800  0.74943800  1.0
  Mn  Mn9  1  0.50049800  0.50049800  0.25056200  1.0
  Fe  Fe10  1  0.99942800  0.99942800  0.74942300  1.0
  Fe  Fe11  1  0.50056500  0.99938800  0.74944500  1.0
  Fe  Fe12  1  0.99938800  0.50056500  0.74944500  1.0
  Fe  Fe13  1  0.99942800  0.99942800  0.25057700  1.0
  Fe  Fe14  1  0.50056500  0.99938800  0.25055500  1.0
  Fe  Fe15  1  0.99938800  0.50056500  0.25055500  1.0
  O  O16  1  0.99735400  0.99735400  0.50000000  1.0
  O  O17  1  0.50260600  0.99737900  0.50000000  1.0
  O  O18  1  0.99737900  0.50260600  0.50000000  1.0
  O  O19  1  0.50277200  0.50277200  0.50000000  1.0
  O  O20  1  0.99966100  0.99966100  0.00000000  1.0
  O  O21  1  0.50033900  0.99966600  0.00000000  1.0
  O  O22  1  0.99966600  0.50033900  0.00000000  1.0
  O  O23  1  0.50025100  0.50025100  0.00000000  1.0
  O  O24  1  0.99964100  0.24905600  0.74966000  1.0
  O  O25  1  0.50034800  0.25448000  0.74968000  1.0
  O  O26  1  0.99737100  0.75094200  0.74733300  1.0
  O  O27  1  0.50274200  0.74555800  0.74727600  1.0
  O  O28  1  0.99964100  0.24905600  0.25034000  1.0
  O  O29  1  0.50034800  0.25448000  0.25032000  1.0
  O  O30  1  0.99737100  0.75094200  0.25266700  1.0
  O  O31  1  0.50274200  0.74555800  0.25272400  1.0
  O  O32  1  0.75094200  0.99737100  0.74733300  1.0
  O  O33  1  0.24905600  0.99964100  0.74966000  1.0
  O  O34  1  0.74555800  0.50274200  0.74727600  1.0
  O  O35  1  0.25448000  0.50034800  0.74968000  1.0
  O  O36  1  0.75094200  0.99737100  0.25266700  1.0
  O  O37  1  0.24905600  0.99964100  0.25034000  1.0
  O  O38  1  0.74555800  0.50274200  0.25272400  1.0
  O  O39  1  0.25448000  0.50034800  0.25032000  1.0

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