SrCa7Mn6(FeO12)2

High-Entropy Materials HEA

MP-ID: mp-1077667 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

SrCa7Mn6(FeO12)2

MP-ID

mp-1077667

Elements

Sites

Density

4.4060

g/cm³

Volume

449.80

Å³

Cell a

7.6773

Cell b

7.6773

Cell c

7.6313

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 24)

2θ	d (Å)	I	hkl
11.53	7.6773	1.9	(1,0,0)
16.38	5.4123	2.0	(1,0,1)
23.17	3.8387	11.6	(2,0,0)
23.31	3.8156	5.7	(0,0,2)
33.00	2.7145	25.2	(2,-2,0)
33.00	2.7142	25.2	(2,2,0)
33.10	2.7062	100.0	(2,0,2)
40.80	2.2119	5.4	(2,-2,2)
40.80	2.2117	5.4	(2,2,2)
47.36	1.9193	50.1	(4,0,0)
47.67	1.9078	24.5	(0,0,4)
53.44	1.7146	1.7	(4,0,2)
53.65	1.7085	1.6	(2,0,4)
59.00	1.5656	17.7	(4,-2,2)
59.00	1.5655	17.7	(4,2,2)
59.20	1.5609	8.8	(2,-2,4)
59.20	1.5608	8.8	(2,2,4)
69.22	1.3572	6.7	(4,-4,0)
69.23	1.3571	6.7	(4,4,0)
69.47	1.3531	26.4	(4,0,4)
78.85	1.2139	3.7	(6,-2,0)
78.86	1.2139	3.7	(6,2,0)
78.91	1.2132	7.3	(6,0,2)
79.37	1.2073	7.2	(2,0,6)

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Energy Properties

Formation Energy/atom

-2.36383

eV/atom

Energy/atom

-7.52370

eV/atom

Energy above Hull

0.0946

eV/atom

Uncorrected Energy

-6.7485

eV/atom

Volume/atom

11.24

Å³

c/a Ratio

0.9940

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.9281

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062090

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

4.2121

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.315%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0650

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.286

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7071

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzmqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077667

Reference Citation

The crystal structure and related material properties of SrCa7Mn6(FeO12)2 were obtained from the Materials Project database (MP-ID: mp-1077667, 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_SrCa7Mn6(FeO12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67731996
_cell_length_b   7.67731996
_cell_length_c   7.63125900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00582595
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa7Mn6(FeO12)2
_chemical_formula_sum   'Sr1 Ca7 Mn6 Fe2 O24'
_cell_volume   449.79587971
_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  0.74991600  0.74991600  0.00000000  1.0
  Ca  Ca1  1  0.74974500  0.25027200  0.50000000  1.0
  Ca  Ca2  1  0.74971400  0.25019800  0.00000000  1.0
  Ca  Ca3  1  0.25020300  0.25020300  0.50000000  1.0
  Ca  Ca4  1  0.25026300  0.25026300  0.00000000  1.0
  Ca  Ca5  1  0.74975100  0.74975100  0.50000000  1.0
  Ca  Ca6  1  0.25027200  0.74974500  0.50000000  1.0
  Ca  Ca7  1  0.25019800  0.74971400  0.00000000  1.0
  Mn  Mn8  1  0.49952100  0.00059500  0.74945100  1.0
  Mn  Mn9  1  0.49952100  0.00059500  0.25054900  1.0
  Mn  Mn10  1  0.00059500  0.49952100  0.74945100  1.0
  Mn  Mn11  1  0.00059500  0.49952100  0.25054900  1.0
  Mn  Mn12  1  0.49949300  0.49949300  0.74946700  1.0
  Mn  Mn13  1  0.49949300  0.49949300  0.25053300  1.0
  Fe  Fe14  1  0.00060900  0.00060900  0.74947000  1.0
  Fe  Fe15  1  0.00060900  0.00060900  0.25053000  1.0
  O  O16  1  0.00044100  0.25361500  0.74954600  1.0
  O  O17  1  0.00044100  0.25361500  0.25045400  1.0
  O  O18  1  0.49972600  0.25058300  0.74970600  1.0
  O  O19  1  0.49972600  0.25058300  0.25029400  1.0
  O  O20  1  0.00246900  0.74637300  0.74758700  1.0
  O  O21  1  0.00246900  0.74637300  0.25241300  1.0
  O  O22  1  0.49726200  0.74941100  0.74733100  1.0
  O  O23  1  0.49726200  0.74941100  0.25266900  1.0
  O  O24  1  0.74637300  0.00246900  0.74758700  1.0
  O  O25  1  0.74637300  0.00246900  0.25241300  1.0
  O  O26  1  0.25361500  0.00044100  0.74954600  1.0
  O  O27  1  0.25361500  0.00044100  0.25045400  1.0
  O  O28  1  0.74941100  0.49726200  0.74733100  1.0
  O  O29  1  0.74941100  0.49726200  0.25266900  1.0
  O  O30  1  0.25058300  0.49972600  0.74970600  1.0
  O  O31  1  0.25058300  0.49972600  0.25029400  1.0
  O  O32  1  0.00044600  0.00044600  0.50000000  1.0
  O  O33  1  0.00230900  0.00230900  0.00000000  1.0
  O  O34  1  0.49957100  0.00024400  0.50000000  1.0
  O  O35  1  0.49745000  0.00262000  0.00000000  1.0
  O  O36  1  0.00024400  0.49957100  0.50000000  1.0
  O  O37  1  0.00262000  0.49745000  0.00000000  1.0
  O  O38  1  0.49973200  0.49973200  0.50000000  1.0
  O  O39  1  0.49736800  0.49736800  0.00000000  1.0

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