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Ba(FeS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675078 · Space group: I4 (#79)

Basic Information

Formula
Ba(FeS2)2
MP-ID
mp-675078
Elements
3
Sites
7
Density
4.1729
g/cm³
Volume
150.13
ų
Cell a
6.0069
Å
Cell b
6.0069
Å
Cell c
6.0069
Å
α Angle
100.20
°
β Angle
100.20
°
γ Angle
130.22
°
Space Group
I4
Point Group
4
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.27 5.4490 2.8 (0,0,1)
21.01 4.2276 41.0 (1,0,0)
23.08 3.8530 62.9 (1,-1,1)
31.41 2.8477 100.0 (1,0,1)
32.87 2.7245 33.7 (0,0,2)
35.51 2.5282 5.0 (1,1,-1)
36.89 2.4369 8.5 (1,-1,2)
39.29 2.2934 28.0 (1,1,0)
39.34 2.2901 9.3 (2,-1,1)
42.78 2.1138 8.3 (2,0,0)
46.11 1.9686 9.4 (1,0,2)
47.18 1.9265 8.2 (2,-2,2)
49.16 1.8532 4.3 (1,1,1)
52.13 1.7545 50.2 (2,0,1)
52.18 1.7531 7.6 (2,-1,2)
53.15 1.7231 27.0 (1,-1,3)
55.84 1.6465 4.0 (2,1,-1)
60.41 1.5323 3.1 (3,-1,1)
61.22 1.5141 11.3 (2,1,0)
63.02 1.4751 5.1 (1,1,2)
63.06 1.4742 23.7 (1,0,3)
65.56 1.4239 4.9 (2,0,2)
66.33 1.4092 2.5 (3,0,0)
68.10 1.3769 3.2 (2,-1,3)
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Energy Properties

Formation Energy/atom
-1.13618
eV/atom
Energy/atom
-6.19456
eV/atom
Energy above Hull
0.1090
eV/atom
Uncorrected Energy
-5.9071
eV/atom
Volume/atom
21.45
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0029
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.3578
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.153%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6009
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.592
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.410
Family
S-rich Multi-Component
Matrix Element
S · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675078
Reference Citation

The crystal structure and related material properties of Ba(FeS2)2 were obtained from the Materials Project database (MP-ID: mp-675078, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ba(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00691896
_cell_length_b   6.00691896
_cell_length_c   6.00691896
_cell_angle_alpha   100.20323141
_cell_angle_beta   100.20323141
_cell_angle_gamma   130.21964294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(FeS2)2
_chemical_formula_sum   'Ba1 Fe2 S4'
_cell_volume   150.13078598
_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
  Ba  Ba0  1  0.06963000  0.06963000  0.00000000  1.0
  Fe  Fe1  1  0.75167500  0.25167500  0.50000000  1.0
  Fe  Fe2  1  0.25167500  0.75167500  0.50000000  1.0
  S  S3  1  0.19847700  0.38989200  0.57808500  1.0
  S  S4  1  0.38989200  0.81180800  0.19141500  1.0
  S  S5  1  0.62039300  0.19847700  0.80858500  1.0
  S  S6  1  0.81180800  0.62039300  0.42191500  1.0
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