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Ba(FeS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-676036 · Space group: I422 (#97)

Basic Information

Formula
Ba(FeS2)2
MP-ID
mp-676036
Elements
3
Sites
7
Density
3.8730
g/cm³
Volume
161.76
ų
Cell a
6.1496
Å
Cell b
6.1496
Å
Cell c
6.1496
Å
α Angle
100.36
°
β Angle
100.36
°
γ Angle
129.83
°
Space Group
I422
Point Group
422
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
15.91 5.5695 6.5 (1,-1,0)
20.42 4.3481 84.2 (1,0,-1)
22.58 3.9382 79.4 (1,-1,1)
30.63 2.9189 100.0 (2,-1,0)
32.14 2.7847 55.5 (2,-2,0)
34.40 2.6074 4.5 (1,1,-1)
36.06 2.4908 8.4 (2,-2,1)
38.11 2.3614 3.1 (1,1,-2)
38.39 2.3450 16.6 (2,-1,-2)
41.54 2.1741 65.8 (2,0,-2)
44.99 2.0149 22.1 (3,-2,-1)
46.10 1.9691 6.5 (2,-2,2)
47.79 1.9033 27.5 (3,-1,-1)
49.07 1.8565 2.4 (3,-3,0)
50.69 1.8011 2.3 (2,0,-3)
50.91 1.7938 18.2 (3,-2,-2)
51.92 1.7612 30.9 (3,-3,1)
54.02 1.6974 6.1 (2,1,-2)
58.76 1.5714 31.2 (3,-1,-3)
59.28 1.5588 14.0 (2,1,-3)
61.30 1.5123 4.3 (1,1,-4)
61.49 1.5080 12.6 (4,-3,-1)
63.77 1.4595 19.1 (4,-2,0)
64.27 1.4494 3.6 (3,0,-3)
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Energy Properties

Formation Energy/atom
-1.12311
eV/atom
Energy/atom
-6.18148
eV/atom
Energy above Hull
0.1221
eV/atom
Uncorrected Energy
-5.8941
eV/atom
Volume/atom
23.11
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9896
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.012300
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
0.401
Family
S-rich Multi-Component
Matrix Element
S · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676036
Reference Citation

The crystal structure and related material properties of Ba(FeS2)2 were obtained from the Materials Project database (MP-ID: mp-676036, 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   6.14959519
_cell_length_b   6.14959519
_cell_length_c   6.14959519
_cell_angle_alpha   100.35632431
_cell_angle_beta   100.35632431
_cell_angle_gamma   129.82622886
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(FeS2)2
_chemical_formula_sum   'Ba1 Fe2 S4'
_cell_volume   161.75711251
_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  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe2  1  0.00000000  0.50000000  0.50000000  1.0
  S  S3  1  0.40291100  0.90291100  0.80582300  1.0
  S  S4  1  0.59708900  0.40291100  0.50000000  1.0
  S  S5  1  0.90291100  0.09708900  0.50000000  1.0
  S  S6  1  0.09708900  0.59708900  0.19417700  1.0
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