BaFe2S2O

High-Entropy Materials HEA

MP-ID: mp-1095213 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

BaFe2S2O

MP-ID

mp-1095213

Elements

Sites

Density

4.0365

g/cm³

Volume

270.81

Å³

Cell a

4.1125

Cell b

6.6894

Cell c

9.8441

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

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
13.24	6.6894	13.6	(0,1,0)
16.02	5.5330	3.2	(0,1,-1)
16.02	5.5328	3.2	(0,1,1)
18.02	4.9220	3.6	(0,0,2)
22.43	3.9646	100.0	(0,1,-2)
22.43	3.9644	100.0	(0,1,2)
23.44	3.7947	3.3	(1,0,1)
23.44	3.7946	3.3	(1,0,-1)
25.42	3.5034	6.4	(1,1,0)
25.42	3.5034	6.4	(1,-1,0)
26.65	3.3447	3.8	(0,2,0)
27.01	3.3006	56.5	(1,-1,1)
27.01	3.3006	56.5	(1,1,1)
27.01	3.3006	56.5	(1,1,-1)
27.02	3.3005	56.5	(1,-1,-1)
28.18	3.1669	14.9	(0,2,-1)
28.18	3.1669	14.9	(0,2,1)
30.34	2.9461	2.5	(0,1,-3)
30.34	2.9460	2.5	(0,1,3)
31.34	2.8543	4.2	(1,-1,2)
31.34	2.8542	4.2	(1,1,2)
31.34	2.8542	4.2	(1,1,-2)
31.34	2.8541	4.2	(1,-1,-2)
32.36	2.7665	32.0	(0,2,-2)

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Energy Properties

Formation Energy/atom

-1.49154

eV/atom

Energy/atom

-6.83850

eV/atom

Energy above Hull

0.0313

eV/atom

Uncorrected Energy

-5.8043

eV/atom

Volume/atom

22.57

Å³

c/a Ratio

2.3937

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

Fe · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.7536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.462%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7975

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadngdl aaaeufyo aaaezkeo aaaezoca aaafdbrz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095213

Reference Citation

The crystal structure and related material properties of BaFe2S2O were obtained from the Materials Project database (MP-ID: mp-1095213, 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_BaFe2S2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11247300
_cell_length_b   6.68942900
_cell_length_c   9.84407800
_cell_angle_alpha   90.00207854
_cell_angle_beta   89.99733882
_cell_angle_gamma   89.99960478
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2S2O
_chemical_formula_sum   'Ba2 Fe4 S4 O2'
_cell_volume   270.81153203
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.49999300  0.02608600  0.49999200  1.0
  Ba  Ba1  1  0.00000900  0.97391200  0.99999000  1.0
  Fe  Fe2  1  0.49996900  0.37751300  0.83446100  1.0
  Fe  Fe3  1  0.99992900  0.62249900  0.33447000  1.0
  Fe  Fe4  1  0.49999300  0.37752900  0.16558100  1.0
  Fe  Fe5  1  0.00007400  0.62245600  0.66557600  1.0
  S  S6  1  0.50000900  0.73200700  0.21070900  1.0
  S  S7  1  0.50000500  0.73200800  0.78926900  1.0
  S  S8  1  0.00002500  0.26799200  0.71070900  1.0
  S  S9  1  0.99998400  0.26799100  0.28927900  1.0
  O  O10  1  0.50002700  0.22351300  0.99998200  1.0
  O  O11  1  0.99998200  0.77649400  0.49998000  1.0

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