Sr3Ca(FeO3)4

High-Entropy Materials HEA

MP-ID: mp-1076424 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Sr3Ca(FeO3)4

MP-ID

mp-1076424

Elements

Sites

Density

5.0481

g/cm³

Volume

236.28

Å³

Cell a

5.5082

Cell b

5.5080

Cell c

7.7881

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
11.36	7.7881	3.8	(0,0,1)
16.09	5.5082	2.1	(1,0,0)
16.09	5.5080	2.1	(0,1,0)
19.74	4.4971	1.5	(1,0,1)
19.74	4.4971	1.5	(1,0,-1)
19.74	4.4970	1.5	(0,1,1)
19.74	4.4970	1.5	(0,1,-1)
25.57	3.4834	1.8	(1,-1,1)
32.51	2.7541	50.0	(2,0,0)
32.51	2.7540	50.0	(0,2,0)
32.51	2.7538	50.0	(1,1,2)
32.51	2.7538	50.0	(1,1,-2)
32.52	2.7537	100.0	(1,-1,2)
40.10	2.2485	8.5	(2,0,2)
40.10	2.2485	8.5	(2,0,-2)
40.10	2.2485	8.5	(0,2,2)
40.10	2.2485	8.5	(0,2,-2)
46.64	1.9475	40.9	(2,2,0)
46.64	1.9473	40.9	(2,-2,0)
46.65	1.9470	40.8	(0,0,4)
58.00	1.5900	9.3	(3,1,2)
58.00	1.5900	9.3	(3,1,-2)
58.01	1.5900	9.3	(1,3,2)
58.01	1.5900	9.3	(1,3,-2)

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Energy Properties

Formation Energy/atom

-2.20926

eV/atom

Energy/atom

-7.22618

eV/atom

Energy above Hull

0.0151

eV/atom

Uncorrected Energy

-6.3628

eV/atom

Volume/atom

11.81

Å³

c/a Ratio

1.4139

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.8350

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.071250

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

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

6.7187

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.783%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0382

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacxdud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076424

Reference Citation

The crystal structure and related material properties of Sr3Ca(FeO3)4 were obtained from the Materials Project database (MP-ID: mp-1076424, 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

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Raw CIF Data

# generated using pymatgen
data_Sr3Ca(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50814616
_cell_length_b   5.50799908
_cell_length_c   7.78812000
_cell_angle_alpha   89.99979193
_cell_angle_beta   89.99979194
_cell_angle_gamma   89.99660179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Ca(FeO3)4
_chemical_formula_sum   'Sr3 Ca1 Fe4 O12'
_cell_volume   236.28271304
_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  0.50000000  0.00000000  0.25001500  1.0
  Sr  Sr1  1  0.00000000  0.50000000  0.25001500  1.0
  Sr  Sr2  1  0.00000000  0.50000000  0.74998500  1.0
  Ca  Ca3  1  0.50000000  0.00000000  0.74998600  1.0
  Fe  Fe4  1  0.00000000  0.00000000  0.99857000  1.0
  Fe  Fe5  1  0.50000000  0.50000000  0.99858600  1.0
  Fe  Fe6  1  0.00000100  0.00000000  0.50141400  1.0
  Fe  Fe7  1  0.49999900  0.50000000  0.50143300  1.0
  O  O8  1  0.25253400  0.24746700  0.99668000  1.0
  O  O9  1  0.74746500  0.75253300  0.99668000  1.0
  O  O10  1  0.25253200  0.24746400  0.50332000  1.0
  O  O11  1  0.74746800  0.75253600  0.50331900  1.0
  O  O12  1  0.99999900  0.00000000  0.24999800  1.0
  O  O13  1  0.50000000  0.50000000  0.24999600  1.0
  O  O14  1  0.00000000  0.00000000  0.75000100  1.0
  O  O15  1  0.50000000  0.50000000  0.75000400  1.0
  O  O16  1  0.25253600  0.75253200  0.99667800  1.0
  O  O17  1  0.74746500  0.24746900  0.99668000  1.0
  O  O18  1  0.25253100  0.75253800  0.50331900  1.0
  O  O19  1  0.74746900  0.24746300  0.50332100  1.0

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