ScAl(Ni7B2)3

High-Entropy Materials HEA

MP-ID: mp-3294912 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ScAl(Ni7B2)3

MP-ID

mp-3294912

Elements

Sites

Density

8.0559

g/cm³

Volume

282.26

Å³

Cell a

7.3630

Cell b

7.3630

Cell c

7.3630

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
14.73	6.0119	1.3	(1,0,0)
17.03	5.2065	3.8	(1,1,0)
24.17	3.6815	3.4	(1,2,1)
24.17	3.6815	1.7	(1,0,-1)
28.43	3.1396	2.6	(2,2,1)
29.72	3.0060	9.5	(2,0,0)
34.45	2.6032	16.3	(2,2,0)
37.65	2.3889	1.5	(1,3,1)
38.67	2.3284	5.3	(2,1,3)
38.67	2.3284	26.3	(3,2,1)
42.53	2.1255	39.2	(3,3,2)
45.25	2.0040	93.1	(1,3,3)
45.25	2.0040	100.0	(3,2,0)
49.52	1.8408	29.6	(4,2,2)
51.95	1.7601	24.5	(3,4,2)
51.95	1.7601	24.5	(3,1,-1)
52.75	1.7355	31.4	(4,1,1)
55.84	1.6464	1.4	(4,3,1)
58.09	1.5880	4.0	(1,4,0)
58.09	1.5880	1.3	(3,-1,-1)
58.82	1.5698	6.7	(4,4,2)
58.82	1.5698	2.2	(2,-2,-2)
63.84	1.4581	1.2	(2,5,2)
64.54	1.4440	3.7	(5,3,2)

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Energy Properties

Formation Energy/atom

-0.34751

eV/atom

Energy/atom

-11.16905

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.1691

eV/atom

Volume/atom

9.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2690

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.724

Element Family

3d-TM

Solute Fraction

0.276

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7919

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5841

J/mol·K

Ω Parameter

0.3171

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.962%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1305

smaller = more stable mixing

VEC

8.069

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.046

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmdk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294912

Reference Citation

The crystal structure and related material properties of ScAl(Ni7B2)3 were obtained from the Materials Project database (MP-ID: mp-3294912, 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_ScAl(Ni7B2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36304006
_cell_length_b   7.36304060
_cell_length_c   7.36304072
_cell_angle_alpha   59.99999946
_cell_angle_beta   59.99999704
_cell_angle_gamma   59.99999792
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl(Ni7B2)3
_chemical_formula_sum   'Sc1 Al1 Ni21 B6'
_cell_volume   282.26468456
_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
  Al  Al1  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni2  1  0.38785018  0.38785018  0.38785018  1.0
  Ni  Ni3  1  0.61950593  0.61950593  0.61950593  1.0
  Ni  Ni4  1  0.38785018  0.38785018  0.83644746  1.0
  Ni  Ni5  1  0.38785018  0.83644746  0.38785018  1.0
  Ni  Ni6  1  0.61950593  0.61950593  0.14148422  1.0
  Ni  Ni7  1  0.61950593  0.14148422  0.61950593  1.0
  Ni  Ni8  1  0.83644746  0.38785018  0.38785018  1.0
  Ni  Ni9  1  0.14148422  0.61950593  0.61950593  1.0
  Ni  Ni10  1  0.33813921  0.99983066  0.99983066  1.0
  Ni  Ni11  1  0.66219848  0.99983066  0.99983066  1.0
  Ni  Ni12  1  0.99983066  0.33813921  0.66219848  1.0
  Ni  Ni13  1  0.99983066  0.66219848  0.33813921  1.0
  Ni  Ni14  1  0.99983066  0.33813921  0.99983066  1.0
  Ni  Ni15  1  0.66219848  0.99983066  0.33813921  1.0
  Ni  Ni16  1  0.99983066  0.66219848  0.99983066  1.0
  Ni  Ni17  1  0.33813921  0.99983066  0.66219848  1.0
  Ni  Ni18  1  0.99983066  0.99983066  0.33813921  1.0
  Ni  Ni19  1  0.99983066  0.99983066  0.66219848  1.0
  Ni  Ni20  1  0.66219848  0.33813921  0.99983066  1.0
  Ni  Ni21  1  0.33813921  0.66219848  0.99983066  1.0
  Ni  Ni22  1  0.00000000  0.00000000  0.00000000  1.0
  B  B23  1  0.72843776  0.27156224  0.27156224  1.0
  B  B24  1  0.27156224  0.72843776  0.72843776  1.0
  B  B25  1  0.27156224  0.72843776  0.27156224  1.0
  B  B26  1  0.72843776  0.27156224  0.72843776  1.0
  B  B27  1  0.27156224  0.27156224  0.72843776  1.0
  B  B28  1  0.72843776  0.72843776  0.27156224  1.0

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