Zn3(Ni10B3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-10131 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Zn3(Ni10B3)2

MP-ID

mp-10131

Elements

Sites

Density

8.4948

g/cm³

Volume

280.50

Å³

Cell a

7.3477

Cell b

7.3477

Cell c

7.3477

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 19)

2θ	d (Å)	I	hkl
14.77	5.9994	1.1	(1,1,1)
28.49	3.1331	1.7	(2,2,1)
29.78	2.9997	1.8	(2,2,2)
34.53	2.5978	4.8	(2,2,0)
38.75	2.3235	25.2	(3,2,1)
42.63	2.1211	31.4	(3,3,2)
45.35	1.9998	100.0	(3,3,3)
49.63	1.8369	21.3	(4,2,2)
52.07	1.7564	24.7	(4,3,2)
52.86	1.7319	11.5	(4,3,3)
55.97	1.6430	2.8	(4,3,1)
58.22	1.5846	3.1	(4,4,3)
58.96	1.5665	7.1	(4,4,2)
72.81	1.2989	4.3	(4,4,0)
75.44	1.2601	6.9	(5,5,4)
78.03	1.2246	22.4	(6,3,3)
79.96	1.1999	12.6	(5,5,5)
83.15	1.1618	4.6	(6,4,2)
85.05	1.1406	6.4	(6,5,4)

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Energy Properties

Formation Energy/atom

-0.28209

eV/atom

Energy/atom

-5.78065

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.9698

eV/atom

Volume/atom

9.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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 · 0.690

Element Family

3d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8169

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7918

J/mol·K

Ω Parameter

0.3734

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.383%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1024

smaller = more stable mixing

VEC

8.759

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.820

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7436

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnteh aaadtsxl aaaeryww aaafsjcz aaagiwmo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10131

Reference Citation

The crystal structure and related material properties of Zn3(Ni10B3)2 were obtained from the Materials Project database (MP-ID: mp-10131, 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_Zn3(Ni10B3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34767292
_cell_length_b   7.34767292
_cell_length_c   7.34767292
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3(Ni10B3)2
_chemical_formula_sum   'Zn3 Ni20 B6'
_cell_volume   280.50102293
_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
  Zn  Zn0  1  0.25000000  0.25000000  0.25000000  1.0
  Zn  Zn1  1  0.75000000  0.75000000  0.75000000  1.0
  Zn  Zn2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  -0.00000000  0.00000000  0.66180666  1.0
  Ni  Ni4  1  0.38303909  0.85088274  0.38303909  1.0
  Ni  Ni5  1  0.66180666  0.33819334  -0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.33819334  0.66180666  1.0
  Ni  Ni7  1  0.66180666  0.00000000  -0.00000000  1.0
  Ni  Ni8  1  0.00000000  -0.00000000  0.33819334  1.0
  Ni  Ni9  1  0.66180666  -0.00000000  0.33819334  1.0
  Ni  Ni10  1  0.00000000  0.33819334  0.00000000  1.0
  Ni  Ni11  1  -0.00000000  0.66180666  0.33819334  1.0
  Ni  Ni12  1  0.33819334  0.00000000  0.00000000  1.0
  Ni  Ni13  1  0.00000000  0.66180666  -0.00000000  1.0
  Ni  Ni14  1  0.33819334  0.00000000  0.66180666  1.0
  Ni  Ni15  1  0.38303909  0.38303909  0.38303909  1.0
  Ni  Ni16  1  0.33819334  0.66180666  0.00000000  1.0
  Ni  Ni17  1  0.61696091  0.14911726  0.61696091  1.0
  Ni  Ni18  1  0.38303909  0.38303909  0.85088274  1.0
  Ni  Ni19  1  0.85088274  0.38303909  0.38303909  1.0
  Ni  Ni20  1  0.61696091  0.61696091  0.61696091  1.0
  Ni  Ni21  1  0.14911726  0.61696091  0.61696091  1.0
  Ni  Ni22  1  0.61696091  0.61696091  0.14911726  1.0
  B  B23  1  0.72519666  0.72519666  0.27480334  1.0
  B  B24  1  0.72519666  0.27480334  0.72519666  1.0
  B  B25  1  0.27480334  0.72519666  0.27480334  1.0
  B  B26  1  0.72519666  0.27480334  0.27480334  1.0
  B  B27  1  0.27480334  0.72519666  0.72519666  1.0
  B  B28  1  0.27480334  0.27480334  0.72519666  1.0

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