Ba7(Fe3S7)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672715 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ba7(Fe3S7)2

MP-ID

mp-672715

Elements

Sites

Density

4.0969

g/cm³

Volume

1,414.78

Å³

Cell a

13.5749

Cell b

13.5749

Cell c

15.0453

α Angle

62.75

β Angle

62.75

γ Angle

35.59

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
11.84	7.4732	2.6	(1,1,2)
13.42	6.5956	7.6	(0,0,2)
14.86	5.9614	3.6	(2,1,1)
15.64	5.6662	10.4	(2,2,0)
16.11	5.5029	1.7	(1,0,2)
16.76	5.2905	3.4	(2,1,2)
18.54	4.7867	6.4	(1,1,-2)
19.01	4.6680	25.5	(1,0,-2)
19.33	4.5911	2.6	(2,1,-1)
20.42	4.3498	2.0	(3,2,1)
20.64	4.3031	25.1	(3,2,2)
20.73	4.2850	5.2	(3,3,2)
20.80	4.2714	10.1	(2,1,3)
21.42	4.1490	4.7	(1,-1,0)
21.50	4.1331	15.3	(1,0,3)
22.46	3.9578	15.6	(1,-1,1)
22.83	3.8961	67.0	(2,0,0)
22.96	3.8733	46.5	(3,2,3)
23.55	3.7775	100.0	(3,3,0)
23.81	3.7366	1.0	(2,2,4)
24.27	3.6678	14.4	(2,1,-2)
24.84	3.5842	57.1	(1,0,-3)
24.88	3.5792	5.0	(2,0,-1)
25.17	3.5383	8.5	(2,2,-2)

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Energy Properties

Formation Energy/atom

-1.34685

eV/atom

Energy/atom

-5.87191

eV/atom

Energy above Hull

0.2358

eV/atom

Uncorrected Energy

-5.6111

eV/atom

Volume/atom

26.20

Å³

c/a Ratio

1.1083

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0664

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.519

Element Family

Metalloid-Nonmetal

Solute Fraction

0.481

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0248

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5200

J/mol·K

Ω Parameter

0.5318

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.228%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7069

smaller = more stable mixing

VEC

5.407

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.827

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9328

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.283

Family

S-rich Multi-Component

Matrix Element

S · 0.519

Related Tasks

Related computation task IDs (2)

aaacbttz aaacytzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672715

Reference Citation

The crystal structure and related material properties of Ba7(Fe3S7)2 were obtained from the Materials Project database (MP-ID: mp-672715, 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_Ba7(Fe3S7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.57487702
_cell_length_b   13.57487702
_cell_length_c   15.04532944
_cell_angle_alpha   62.74701062
_cell_angle_beta   62.74701062
_cell_angle_gamma   35.59269309
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba7(Fe3S7)2
_chemical_formula_sum   'Ba14 Fe12 S28'
_cell_volume   1414.78404092
_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  0.28461400  0.36556100  0.73392800  1.0
  Ba  Ba1  1  0.67734800  0.32265200  0.25000000  1.0
  Ba  Ba2  1  0.78383600  0.85283100  0.87575300  1.0
  Ba  Ba3  1  0.21616400  0.14716900  0.12424700  1.0
  Ba  Ba4  1  0.71538600  0.63443900  0.26607200  1.0
  Ba  Ba5  1  0.63443900  0.71538600  0.76607200  1.0
  Ba  Ba6  1  0.79598100  0.22384100  0.92484900  1.0
  Ba  Ba7  1  0.20401900  0.77615900  0.07515100  1.0
  Ba  Ba8  1  0.32265200  0.67734800  0.75000000  1.0
  Ba  Ba9  1  0.14716900  0.21616400  0.62424700  1.0
  Ba  Ba10  1  0.85283100  0.78383600  0.37575300  1.0
  Ba  Ba11  1  0.36556100  0.28461400  0.23392800  1.0
  Ba  Ba12  1  0.22384100  0.79598100  0.42484900  1.0
  Ba  Ba13  1  0.77615900  0.20401900  0.57515100  1.0
  Fe  Fe14  1  0.12998600  0.59969200  0.01487900  1.0
  Fe  Fe15  1  0.81311200  0.90946000  0.08815800  1.0
  Fe  Fe16  1  0.87001400  0.40030800  0.98512100  1.0
  Fe  Fe17  1  0.43551900  0.29148500  0.95076100  1.0
  Fe  Fe18  1  0.90946000  0.81311200  0.58815800  1.0
  Fe  Fe19  1  0.18688800  0.09054000  0.91184200  1.0
  Fe  Fe20  1  0.56448100  0.70851500  0.04923900  1.0
  Fe  Fe21  1  0.40030800  0.87001400  0.48512100  1.0
  Fe  Fe22  1  0.70851500  0.56448100  0.54923900  1.0
  Fe  Fe23  1  0.29148500  0.43551900  0.45076100  1.0
  Fe  Fe24  1  0.09054000  0.18688800  0.41184200  1.0
  Fe  Fe25  1  0.59969200  0.12998600  0.51487900  1.0
  S  S26  1  0.60131700  0.54060700  0.00056600  1.0
  S  S27  1  0.95948800  0.43939500  0.42999300  1.0
  S  S28  1  0.16672400  0.44758300  0.94960600  1.0
  S  S29  1  0.05539200  0.76936400  0.66510300  1.0
  S  S30  1  0.45939300  0.39868300  0.49943400  1.0
  S  S31  1  0.97757600  0.87119200  0.92584900  1.0
  S  S32  1  0.76936400  0.05539200  0.16510300  1.0
  S  S33  1  0.02242400  0.12880800  0.07415100  1.0
  S  S34  1  0.01724800  0.36761700  0.82095600  1.0
  S  S35  1  0.12880800  0.02242400  0.57415100  1.0
  S  S36  1  0.94460800  0.23063600  0.33489700  1.0
  S  S37  1  0.43939500  0.95948800  0.92999300  1.0
  S  S38  1  0.63238300  0.98275200  0.67904400  1.0
  S  S39  1  0.44758300  0.16672400  0.44960600  1.0
  S  S40  1  0.26014700  0.56762400  0.28957300  1.0
  S  S41  1  0.98275200  0.63238300  0.17904400  1.0
  S  S42  1  0.87119200  0.97757600  0.42584900  1.0
  S  S43  1  0.83327600  0.55241700  0.05039400  1.0
  S  S44  1  0.56762400  0.26014700  0.78957300  1.0
  S  S45  1  0.39868300  0.45939300  0.99943400  1.0
  S  S46  1  0.54060700  0.60131700  0.50056600  1.0
  S  S47  1  0.43237600  0.73985300  0.21042700  1.0
  S  S48  1  0.73985300  0.43237600  0.71042700  1.0
  S  S49  1  0.36761700  0.01724800  0.32095600  1.0
  S  S50  1  0.23063600  0.94460800  0.83489700  1.0
  S  S51  1  0.04051200  0.56060500  0.57000700  1.0
  S  S52  1  0.56060500  0.04051200  0.07000700  1.0
  S  S53  1  0.55241700  0.83327600  0.55039400  1.0

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