ScZn2(Ni10B3)2

High-Entropy Materials HEA

MP-ID: mp-3294541 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ScZn2(Ni10B3)2

MP-ID

mp-3294541

Elements

Sites

Density

8.2449

g/cm³

Volume

284.88

Å³

Cell a

7.3857

Cell b

7.3857

Cell c

7.3857

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 24)

2θ	d (Å)	I	hkl
14.69	6.0304	1.5	(1,1,1)
28.34	3.1493	1.6	(2,1,0)
29.63	3.0152	3.1	(2,0,0)
34.34	2.6113	5.7	(2,2,0)
38.55	2.3356	22.6	(2,1,-1)
42.39	2.1321	27.8	(2,-1,-1)
45.10	2.0101	100.0	(3,0,0)
45.10	2.0101	4.0	(0,3,2)
49.36	1.8464	9.7	(2,0,-2)
49.36	1.8464	9.7	(4,2,2)
51.78	1.7655	6.4	(2,1,-2)
51.78	1.7655	19.3	(3,1,-1)
52.57	1.7408	4.1	(1,0,-3)
52.57	1.7408	9.2	(3,0,-1)
55.65	1.6515	1.8	(3,2,-1)
57.89	1.5929	2.6	(3,-1,-1)
58.63	1.5747	6.2	(2,2,-2)
63.62	1.4626	1.3	(3,3,-1)
64.31	1.4485	1.8	(3,1,-2)
72.38	1.3056	3.8	(4,4,0)
74.98	1.2666	3.4	(1,1,-4)
74.98	1.2666	2.9	(5,0,1)
77.55	1.2310	10.2	(3,3,-2)
77.55	1.2310	12.1	(5,0,3)

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Energy Properties

Formation Energy/atom

-0.32293

eV/atom

Energy/atom

-11.11369

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.1137

eV/atom

Volume/atom

9.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0170

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.690

Element Family

3d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8828

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3393

J/mol·K

Ω Parameter

0.3625

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.825%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1360

smaller = more stable mixing

VEC

8.448

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.206

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflpd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294541

Reference Citation

The crystal structure and related material properties of ScZn2(Ni10B3)2 were obtained from the Materials Project database (MP-ID: mp-3294541, 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_ScZn2(Ni10B3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38573957
_cell_length_b   7.38573955
_cell_length_c   7.38574002
_cell_angle_alpha   60.00000226
_cell_angle_beta   60.00000235
_cell_angle_gamma   59.99999895
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZn2(Ni10B3)2
_chemical_formula_sum   'Sc1 Zn2 Ni20 B6'
_cell_volume   284.88331133
_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
  Sc  Sc0  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  0.99990702  0.99990702  0.66138681  1.0
  Ni  Ni4  1  0.38724955  0.83825034  0.38724955  1.0
  Ni  Ni5  1  0.66138681  0.33880015  0.99990702  1.0
  Ni  Ni6  1  0.99990702  0.33880015  0.66138681  1.0
  Ni  Ni7  1  0.66138681  0.99990702  0.99990702  1.0
  Ni  Ni8  1  0.99990702  0.99990702  0.33880015  1.0
  Ni  Ni9  1  0.66138681  0.99990702  0.33880015  1.0
  Ni  Ni10  1  0.99990702  0.33880015  0.99990702  1.0
  Ni  Ni11  1  0.99990702  0.66138681  0.33880015  1.0
  Ni  Ni12  1  0.33880015  0.99990702  0.99990702  1.0
  Ni  Ni13  1  0.99990702  0.66138681  0.99990702  1.0
  Ni  Ni14  1  0.33880015  0.99990702  0.66138681  1.0
  Ni  Ni15  1  0.38724955  0.38724955  0.38724955  1.0
  Ni  Ni16  1  0.33880015  0.66138681  0.99990702  1.0
  Ni  Ni17  1  0.61834246  0.14497363  0.61834246  1.0
  Ni  Ni18  1  0.38724955  0.38724955  0.83825034  1.0
  Ni  Ni19  1  0.83825034  0.38724955  0.38724955  1.0
  Ni  Ni20  1  0.61834246  0.61834246  0.61834246  1.0
  Ni  Ni21  1  0.14497363  0.61834246  0.61834246  1.0
  Ni  Ni22  1  0.61834246  0.61834246  0.14497363  1.0
  B  B23  1  0.72716466  0.72716466  0.27283534  1.0
  B  B24  1  0.72716466  0.27283534  0.72716466  1.0
  B  B25  1  0.27283534  0.72716466  0.27283534  1.0
  B  B26  1  0.72716466  0.27283534  0.27283534  1.0
  B  B27  1  0.27283534  0.72716466  0.72716466  1.0
  B  B28  1  0.27283534  0.27283534  0.72716466  1.0

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