Sr2FeClO3

High-Entropy Materials HEA

MP-ID: mp-630641 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Sr2FeClO3

MP-ID

mp-630641

Elements

Sites

Density

4.5728

g/cm³

Volume

456.87

Å³

Cell a

5.6209

Cell b

5.6206

Cell c

14.4614

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

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
6.11	14.4614	42.9	(0,0,1)
12.24	7.2307	48.1	(0,0,2)
23.21	3.8324	10.8	(1,-1,1)
23.21	3.8323	10.8	(1,1,1)
24.62	3.6154	21.5	(0,0,4)
25.58	3.4830	1.0	(1,-1,2)
25.58	3.4830	1.0	(1,1,2)
29.12	3.0666	16.3	(1,-1,3)
29.12	3.0666	16.3	(1,-1,-3)
29.12	3.0665	32.6	(1,1,3)
31.84	2.8105	100.0	(2,0,0)
31.84	2.8103	100.0	(0,2,0)
33.51	2.6744	48.8	(1,-1,4)
33.51	2.6744	48.8	(1,-1,-4)
33.51	2.6744	97.7	(1,1,4)
37.03	2.4279	1.1	(2,0,3)
37.03	2.4279	1.1	(2,0,-3)
37.03	2.4278	2.2	(0,2,3)
37.31	2.4102	4.9	(0,0,6)
38.50	2.3386	14.2	(1,-1,5)
38.50	2.3386	14.2	(1,-1,-5)
38.50	2.3386	28.3	(1,1,5)
40.66	2.2189	16.2	(2,0,4)
40.66	2.2189	16.2	(2,0,-4)

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Energy Properties

Formation Energy/atom

-2.56400

eV/atom

Energy/atom

-6.64218

eV/atom

Energy above Hull

0.0320

eV/atom

Uncorrected Energy

-6.0255

eV/atom

Volume/atom

16.32

Å³

c/a Ratio

2.5728

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.716%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0908

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (6)

aaacuvbw aaadjqyw aaadmybg aaadsewj aaaetyzd aaafsouo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-630641

Reference Citation

The crystal structure and related material properties of Sr2FeClO3 were obtained from the Materials Project database (MP-ID: mp-630641, 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_Sr2FeClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62090423
_cell_length_b   5.62055775
_cell_length_c   14.46140100
_cell_angle_alpha   90.00001300
_cell_angle_beta   89.99998701
_cell_angle_gamma   90.00053339
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2FeClO3
_chemical_formula_sum   'Sr8 Fe4 Cl4 O12'
_cell_volume   456.87350104
_cell_formula_units_Z   4
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  0.24999900  0.00000100  0.34400000  1.0
  Sr  Sr1  1  0.74999800  0.50000100  0.34400100  1.0
  Sr  Sr2  1  0.75000300  0.00000100  0.65600300  1.0
  Sr  Sr3  1  0.25000400  0.50000100  0.65600200  1.0
  Sr  Sr4  1  0.24999800  0.00000000  0.09574100  1.0
  Sr  Sr5  1  0.74999900  0.50000000  0.09574600  1.0
  Sr  Sr6  1  0.75000100  0.00000200  0.90425700  1.0
  Sr  Sr7  1  0.25000100  0.50000200  0.90425200  1.0
  Fe  Fe8  1  0.24999600  0.49999900  0.20763700  1.0
  Fe  Fe9  1  0.75000000  0.50000000  0.79236600  1.0
  Fe  Fe10  1  0.74999800  0.00000000  0.20760000  1.0
  Fe  Fe11  1  0.25000000  0.99999900  0.79236300  1.0
  Cl  Cl12  1  0.75000100  0.00000100  0.42432900  1.0
  Cl  Cl13  1  0.25000100  0.50000100  0.42433000  1.0
  Cl  Cl14  1  0.25000200  0.00000000  0.57568000  1.0
  Cl  Cl15  1  0.75000400  0.50000000  0.57567900  1.0
  O  O16  1  0.24999900  0.99999700  0.92521200  1.0
  O  O17  1  0.74999900  0.49999700  0.92524100  1.0
  O  O18  1  0.74999900  0.00000000  0.07479000  1.0
  O  O19  1  0.24999900  0.50000000  0.07475700  1.0
  O  O20  1  0.50000100  0.24999700  0.23087800  1.0
  O  O21  1  0.99999700  0.75000200  0.23087800  1.0
  O  O22  1  0.49999900  0.24999800  0.76912100  1.0
  O  O23  1  0.00000200  0.75000200  0.76912100  1.0
  O  O24  1  0.50000100  0.75000100  0.23088100  1.0
  O  O25  1  0.99999800  0.24999600  0.23088100  1.0
  O  O26  1  0.50000000  0.75000300  0.76912600  1.0
  O  O27  1  0.00000300  0.24999900  0.76912600  1.0

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