Ni3(BiS)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-642190 · Space group: I2_13 (#199)

Materials Project API

Basic Information

Formula

Ni3(BiS)2

MP-ID

mp-642190

Elements

Sites

Density

8.5737

g/cm³

Volume

254.95

Å³

Cell a

6.9187

Cell b

6.9187

Cell c

6.9187

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I2_13

Point Group

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
15.69	5.6491	17.6	(0,1,0)
15.69	5.6491	3.5	(1,0,0)
22.26	3.9945	100.0	(1,1,-1)
27.34	3.2615	4.4	(1,0,-2)
27.34	3.2615	6.1	(1,1,0)
31.68	2.8246	92.3	(0,0,2)
31.68	2.8246	92.3	(2,-2,0)
35.53	2.5264	6.0	(1,-1,2)
35.53	2.5264	6.1	(2,1,-1)
39.06	2.3062	31.0	(1,1,-3)
39.06	2.3062	62.1	(1,-3,1)
39.06	2.3062	31.0	(3,-1,-1)
42.33	2.1352	2.0	(1,0,-3)
42.33	2.1352	6.6	(3,-1,-2)
42.33	2.1352	3.2	(3,0,-1)
45.41	1.9973	88.2	(2,2,-2)
48.33	1.8830	2.6	(2,-1,-3)
48.33	1.8830	2.1	(3,1,-2)
51.13	1.7864	17.6	(1,-1,3)
51.13	1.7864	26.4	(3,1,-3)
51.13	1.7864	8.8	(3,1,-1)
53.82	1.7033	2.0	(1,2,1)
56.42	1.6308	6.1	(2,0,-4)
56.42	1.6308	12.2	(0,2,-4)

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Energy Properties

Formation Energy/atom

-0.44393

eV/atom

Energy/atom

-5.21468

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.4569

eV/atom

Volume/atom

18.21

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.429

Element Family

3d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.2595

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.041%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2864

smaller = more stable mixing

VEC

7.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.819

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadunsw aaaellkj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642190

Reference Citation

The crystal structure and related material properties of Ni3(BiS)2 were obtained from the Materials Project database (MP-ID: mp-642190, 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_Ni3(BiS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91869669
_cell_length_b   6.91869716
_cell_length_c   6.91869896
_cell_angle_alpha   109.47122278
_cell_angle_beta   109.47122424
_cell_angle_gamma   109.47121998
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3(BiS)2
_chemical_formula_sum   'Ni6 Bi4 S4'
_cell_volume   254.94771854
_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
  Ni  Ni0  1  0.51862349  0.26862349  0.25000000  1.0
  Ni  Ni1  1  0.98137651  0.23137551  0.75000000  1.0
  Ni  Ni2  1  0.75000000  0.98137651  0.23137551  1.0
  Ni  Ni3  1  0.23137551  0.75000000  0.98137651  1.0
  Ni  Ni4  1  0.25000000  0.51862349  0.26862349  1.0
  Ni  Ni5  1  0.26862349  0.25000000  0.51862349  1.0
  Bi  Bi6  1  0.00753304  0.00753304  0.00753304  1.0
  Bi  Bi7  1  0.49246696  0.50000000  0.00000000  1.0
  Bi  Bi8  1  0.00000000  0.49246696  0.50000000  1.0
  Bi  Bi9  1  0.50000000  -0.00000000  0.49246696  1.0
  S  S10  1  -0.00000000  0.96108610  0.50000000  1.0
  S  S11  1  0.96108610  0.50000000  -0.00000000  1.0
  S  S12  1  0.50000000  0.00000000  0.96108610  1.0
  S  S13  1  0.53891390  0.53891390  0.53891390  1.0

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