Ba6Ni25S27

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9415 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ba6Ni25S27

MP-ID

mp-9415

Elements

Sites

Density

5.1465

g/cm³

Volume

1,018.63

Å³

Cell a

10.0617

Cell b

10.0617

Cell c

10.0617

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
8.79	10.0617	4.1	(1,0,0)
12.44	7.1147	3.5	(1,1,0)
15.25	5.8091	7.5	(1,1,1)
17.63	5.0309	3.3	(2,0,0)
21.63	4.1077	13.4	(2,1,1)
26.58	3.3539	63.1	(2,2,1)
28.04	3.1818	79.9	(3,1,0)
29.44	3.0337	45.8	(3,1,1)
30.78	2.9046	77.5	(2,2,2)
32.07	2.7906	13.5	(3,2,0)
33.32	2.6891	2.4	(3,2,1)
36.83	2.4403	15.9	(4,1,0)
37.94	2.3716	6.6	(4,1,1)
39.02	2.3083	71.1	(3,3,1)
40.08	2.2499	10.1	(4,2,0)
41.11	2.1957	17.3	(4,2,1)
42.12	2.1452	6.1	(3,3,2)
44.09	2.0538	4.3	(4,2,2)
45.05	2.0123	4.0	(5,0,0)
45.99	1.9733	1.3	(5,1,0)
46.92	1.9364	21.9	(5,1,1)
48.74	1.8684	14.6	(5,2,0)
49.63	1.8370	10.2	(5,2,1)
51.37	1.7787	100.0	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.93390

eV/atom

Energy/atom

-5.54989

eV/atom

Energy above Hull

0.0264

eV/atom

Uncorrected Energy

-5.3157

eV/atom

Volume/atom

17.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2541

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.466

Element Family

Metalloid-Nonmetal

Solute Fraction

0.534

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9534

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9263

J/mol·K

Ω Parameter

0.3388

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.356%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5235

smaller = more stable mixing

VEC

7.310

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.078

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8678

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.492

Family

S-rich Multi-Component

Matrix Element

S · 0.466

Related Tasks

Related computation task IDs (2)

aaacewyk aaaczess

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9415

Reference Citation

The crystal structure and related material properties of Ba6Ni25S27 were obtained from the Materials Project database (MP-ID: mp-9415, 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_Ba6Ni25S27
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.06171400
_cell_length_b   10.06171400
_cell_length_c   10.06171400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba6Ni25S27
_chemical_formula_sum   'Ba6 Ni25 S27'
_cell_volume   1018.62869358
_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  0.50000000  0.50000000  0.80487300  1.0
  Ba  Ba1  1  0.80487300  0.50000000  0.50000000  1.0
  Ba  Ba2  1  0.19512700  0.50000000  0.50000000  1.0
  Ba  Ba3  1  0.50000000  0.19512700  0.50000000  1.0
  Ba  Ba4  1  0.50000000  0.80487300  0.50000000  1.0
  Ba  Ba5  1  0.50000000  0.50000000  0.19512700  1.0
  Ni  Ni6  1  0.13301000  0.64065500  0.13301000  1.0
  Ni  Ni7  1  0.86699000  0.64065500  0.86699000  1.0
  Ni  Ni8  1  0.86699000  0.13301000  0.35934500  1.0
  Ni  Ni9  1  0.86699000  0.86699000  0.64065500  1.0
  Ni  Ni10  1  0.86699000  0.64065500  0.13301000  1.0
  Ni  Ni11  1  0.86699000  0.35934500  0.86699000  1.0
  Ni  Ni12  1  0.13301000  0.64065500  0.86699000  1.0
  Ni  Ni13  1  0.35934500  0.86699000  0.86699000  1.0
  Ni  Ni14  1  0.86699000  0.13301000  0.64065500  1.0
  Ni  Ni15  1  0.86699000  0.86699000  0.35934500  1.0
  Ni  Ni16  1  0.64065500  0.13301000  0.86699000  1.0
  Ni  Ni17  1  0.13301000  0.86699000  0.64065500  1.0
  Ni  Ni18  1  0.64065500  0.86699000  0.13301000  1.0
  Ni  Ni19  1  0.35934500  0.13301000  0.13301000  1.0
  Ni  Ni20  1  0.13301000  0.13301000  0.35934500  1.0
  Ni  Ni21  1  0.35934500  0.86699000  0.13301000  1.0
  Ni  Ni22  1  0.64065500  0.13301000  0.13301000  1.0
  Ni  Ni23  1  0.86699000  0.35934500  0.13301000  1.0
  Ni  Ni24  1  0.13301000  0.35934500  0.86699000  1.0
  Ni  Ni25  1  0.13301000  0.13301000  0.64065500  1.0
  Ni  Ni26  1  0.13301000  0.86699000  0.35934500  1.0
  Ni  Ni27  1  0.13301000  0.35934500  0.13301000  1.0
  Ni  Ni28  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni29  1  0.35934500  0.13301000  0.86699000  1.0
  Ni  Ni30  1  0.64065500  0.86699000  0.86699000  1.0
  S  S31  1  0.50000000  0.00000000  0.76247100  1.0
  S  S32  1  0.00000000  0.50000000  0.76247100  1.0
  S  S33  1  0.76247100  0.00000000  0.50000000  1.0
  S  S34  1  0.50000000  0.76247100  0.00000000  1.0
  S  S35  1  0.50000000  0.23752900  0.00000000  1.0
  S  S36  1  0.23752900  0.00000000  0.50000000  1.0
  S  S37  1  0.23752900  0.50000000  0.00000000  1.0
  S  S38  1  0.00000000  0.23752900  0.50000000  1.0
  S  S39  1  0.00000000  0.76247100  0.50000000  1.0
  S  S40  1  0.00000000  0.50000000  0.23752900  1.0
  S  S41  1  0.72348300  0.72348300  0.72348300  1.0
  S  S42  1  0.72348300  0.27651700  0.72348300  1.0
  S  S43  1  0.27651700  0.72348300  0.72348300  1.0
  S  S44  1  0.72348300  0.72348300  0.27651700  1.0
  S  S45  1  0.72348300  0.27651700  0.27651700  1.0
  S  S46  1  0.27651700  0.27651700  0.72348300  1.0
  S  S47  1  0.27651700  0.72348300  0.27651700  1.0
  S  S48  1  0.27651700  0.27651700  0.27651700  1.0
  S  S49  1  0.00000000  0.76148200  0.00000000  1.0
  S  S50  1  0.23851800  0.00000000  0.00000000  1.0
  S  S51  1  0.76148200  0.00000000  0.00000000  1.0
  S  S52  1  0.00000000  0.00000000  0.76148200  1.0
  S  S53  1  0.00000000  0.00000000  0.23851800  1.0
  S  S54  1  0.00000000  0.23851800  0.00000000  1.0
  S  S55  1  0.50000000  0.50000000  0.50000000  1.0
  S  S56  1  0.76247100  0.50000000  0.00000000  1.0
  S  S57  1  0.50000000  0.00000000  0.23752900  1.0

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