Navigation

HEAS Data Platform · Materials Science Database

BaNiS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7486 · Space group: P4/nmm (#129)

Basic Information

Formula
BaNiS2
MP-ID
mp-7486
Elements
3
Sites
8
Density
4.9268
g/cm³
Volume
175.36
ų
Cell a
4.4209
Å
Cell b
4.4209
Å
Cell c
8.9726
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.86 8.9726 14.9 (0,0,1)
19.79 4.4863 8.1 (0,0,2)
22.42 3.9657 35.0 (1,0,1)
28.34 3.1489 59.4 (1,0,2)
28.55 3.1261 100.0 (1,1,0)
29.87 2.9909 34.8 (0,0,3)
30.28 2.9520 6.4 (1,1,1)
34.98 2.5648 42.3 (1,1,2)
36.26 2.4772 56.1 (1,0,3)
40.82 2.2105 66.0 (2,0,0)
41.80 2.1611 20.7 (1,1,3)
42.10 2.1463 1.4 (2,0,1)
45.34 2.0004 3.5 (1,0,4)
45.76 1.9828 4.1 (2,0,2)
47.07 1.9308 10.9 (2,1,1)
50.05 1.8225 3.0 (1,1,4)
50.44 1.8092 24.3 (2,1,2)
50.88 1.7945 6.9 (0,0,5)
51.40 1.7777 28.1 (2,0,3)
55.73 1.6493 31.0 (2,1,3)
59.11 1.5630 21.2 (2,2,0)
59.39 1.5563 32.4 (1,1,5)
62.63 1.4832 3.0 (2,1,4)
62.97 1.4760 1.7 (2,2,2)
Get direct link

Energy Properties

Formation Energy/atom
-1.43764
eV/atom
Energy/atom
-5.43112
eV/atom
Energy above Hull
0.0396
eV/atom
Uncorrected Energy
-5.1796
eV/atom
Volume/atom
21.92
ų
c/a Ratio
2.0296

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
56.285
GPa
GVRH
27.769
GPa
Young's Modulus E
71.542
GPa
Poisson Ratio ν
0.288
Pugh Ratio K/G
2.027
Vickers Hardness Est.
3.117
GPa
Ductility
Brittle
Anisotropy
1.665
Lame λ
37.772
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 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
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.5049
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
33.958%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6915
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.442
Family
S-rich Multi-Component
Matrix Element
S · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.6650
Homogeneous Poisson ν
0.2880
Debye Temperature
361.7
K
Sound Velocity
2,647.9
m/s
Homogeneity
0.2880

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7486
Reference Citation

The crystal structure and related material properties of BaNiS2 were obtained from the Materials Project database (MP-ID: mp-7486, 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_BaNiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42091300
_cell_length_b   4.42091300
_cell_length_c   8.97257100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiS2
_chemical_formula_sum   'Ba2 Ni2 S4'
_cell_volume   175.36416047
_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  0.00000000  0.50000000  0.19783600  1.0
  Ba  Ba1  1  0.50000000  0.00000000  0.80216400  1.0
  Ni  Ni2  1  0.50000000  0.00000000  0.41492800  1.0
  Ni  Ni3  1  0.00000000  0.50000000  0.58507200  1.0
  S  S4  1  0.50000000  0.50000000  0.50000000  1.0
  S  S5  1  0.00000000  0.00000000  0.50000000  1.0
  S  S6  1  0.50000000  0.00000000  0.15763600  1.0
  S  S7  1  0.00000000  0.50000000  0.84236400  1.0
Get direct link