Sr2FeO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1071505 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Sr2FeO3

MP-ID

mp-1071505

Elements

Sites

Density

5.1616

g/cm³

Volume

359.14

Å³

Cell a

5.2922

Cell b

13.3655

Cell c

5.2922

α Angle

79.67

β Angle

84.52

γ Angle

100.33

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
13.75	6.4410	1.3	(0,2,0)
23.74	3.7473	7.3	(1,1,1)
27.70	3.2205	11.9	(0,4,0)
30.90	2.8937	62.1	(1,3,1)
32.68	2.7405	38.4	(1,-4,-1)
32.68	2.7399	38.4	(1,2,-1)
34.04	2.6340	100.0	(2,-1,0)
41.97	2.1525	2.8	(1,5,1)
42.09	2.1470	24.9	(0,6,0)
43.35	2.0872	3.0	(1,-6,-1)
43.36	2.0867	3.0	(1,4,-1)
44.43	2.0391	11.5	(2,-5,0)
44.44	2.0387	11.5	(2,3,0)
46.37	1.9583	25.4	(2,0,2)
51.34	1.7795	18.4	(2,-2,-2)
54.87	1.6733	3.5	(2,4,2)
55.14	1.6656	4.2	(1,7,1)
55.19	1.6643	16.3	(2,-7,0)
55.20	1.6641	16.3	(2,5,0)
56.27	1.6349	1.1	(1,-8,-1)
56.28	1.6345	1.1	(1,6,-1)
57.21	1.6103	3.2	(0,8,0)
57.87	1.5933	14.7	(3,-4,1)
57.88	1.5932	14.6	(3,2,1)

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Energy Properties

Formation Energy/atom

-2.56363

eV/atom

Energy/atom

-7.01342

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.9373

eV/atom

Volume/atom

14.96

Å³

c/a Ratio

1.0000

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 · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.304%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1368

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.438

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (6)

aaadjtym aaadmuaj aaadssvn aaaeuhrk aaafowdo aaafzxsz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1071505

Reference Citation

The crystal structure and related material properties of Sr2FeO3 were obtained from the Materials Project database (MP-ID: mp-1071505, 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_Sr2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29216265
_cell_length_b   13.36544521
_cell_length_c   5.29216254
_cell_angle_alpha   79.67474282
_cell_angle_beta   84.52266892
_cell_angle_gamma   100.32525950
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2FeO3
_chemical_formula_sum   'Sr8 Fe4 O12'
_cell_volume   359.13924492
_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  0.57429314  0.14862368  0.92570707  1.0
  Sr  Sr1  1  0.82428190  0.64860192  0.17571794  1.0
  Sr  Sr2  1  0.07429308  0.14862353  0.42570750  1.0
  Sr  Sr3  1  0.32428237  0.64860283  0.67571776  1.0
  Sr  Sr4  1  0.67571641  0.35139704  0.32428423  1.0
  Sr  Sr5  1  0.92570660  0.85137634  0.57429350  1.0
  Sr  Sr6  1  0.17571672  0.35139803  0.82428340  1.0
  Sr  Sr7  1  0.42570666  0.85137609  0.07429358  1.0
  Fe  Fe8  1  0.49999291  -0.00000020  0.50000724  1.0
  Fe  Fe9  1  0.74999237  0.50000003  0.75000749  1.0
  Fe  Fe10  1  -0.00000667  0.00000000  0.00000705  1.0
  Fe  Fe11  1  0.24999213  0.49999988  0.25000772  1.0
  O  O12  1  0.25000806  -0.00000004  0.24998925  1.0
  O  O13  1  0.50001144  0.50000003  0.49999078  1.0
  O  O14  1  0.75001084  -0.00000006  0.74999203  1.0
  O  O15  1  0.00000946  0.50000002  -0.00001153  1.0
  O  O16  1  0.67194556  0.34382610  0.82805500  1.0
  O  O17  1  0.92193492  0.84380874  0.07806529  1.0
  O  O18  1  0.17194266  0.34382818  0.32805792  1.0
  O  O19  1  0.42193507  0.84380808  0.57806485  1.0
  O  O20  1  0.57806428  0.15619158  0.42193577  1.0
  O  O21  1  0.82805319  0.65617401  0.67194741  1.0
  O  O22  1  0.07806512  0.15619146  0.92193506  1.0
  O  O23  1  0.32805577  0.65617176  0.17194468  1.0

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