Sc2(Ni7B2)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-647205 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sc2(Ni7B2)3

MP-ID

mp-647205

Elements

Sites

Density

8.0362

g/cm³

Volume

286.67

Å³

Cell a

7.4009

Cell b

7.4009

Cell c

7.4009

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 24)

2θ	d (Å)	I	hkl
16.94	5.2334	2.6	(1,1,0)
16.94	5.2334	2.6	(1,0,1)
16.94	5.2334	2.6	(0,1,1)
24.05	3.7007	1.4	(0,1,-1)
24.05	3.7007	1.4	(1,0,-1)
24.05	3.7007	1.4	(1,-1,0)
24.05	3.7005	1.4	(1,2,1)
24.05	3.7005	1.4	(2,1,1)
24.05	3.7004	1.4	(1,1,2)
29.56	3.0216	5.7	(0,2,0)
29.56	3.0216	5.7	(2,0,0)
29.56	3.0216	5.7	(0,0,2)
29.57	3.0213	5.7	(2,2,2)
34.27	2.6167	14.2	(2,2,0)
34.27	2.6167	14.2	(2,0,2)
34.27	2.6167	14.2	(0,2,2)
38.46	2.3405	9.7	(1,2,-1)
38.46	2.3405	9.7	(2,1,-1)
38.46	2.3405	9.7	(1,-1,2)
38.46	2.3405	9.7	(2,-1,1)
38.46	2.3405	19.4	(1,-1,-2)
38.46	2.3404	9.7	(2,3,1)
38.46	2.3404	9.7	(3,2,1)
38.46	2.3404	9.7	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.38051

eV/atom

Energy/atom

-6.38479

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.3418

eV/atom

Volume/atom

9.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1236

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.724

Element Family

3d-TM

Solute Fraction

0.276

Interstitial Fraction

0.207

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7441

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1867

J/mol·K

Ω Parameter

0.2819

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.942%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1557

smaller = more stable mixing

VEC

8.069

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.877

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadpfew aaadwlsz aaaettjf aaafxbpi aaagacmo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-647205

Reference Citation

The crystal structure and related material properties of Sc2(Ni7B2)3 were obtained from the Materials Project database (MP-ID: mp-647205, 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_Sc2(Ni7B2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.40091747
_cell_length_b   7.40091815
_cell_length_c   7.40086592
_cell_angle_alpha   60.00459286
_cell_angle_beta   60.00435797
_cell_angle_gamma   60.00395994
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2(Ni7B2)3
_chemical_formula_sum   'Sc2 Ni21 B6'
_cell_volume   286.66922536
_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  0.74999998  0.75001152  0.74999695  1.0
  Sc  Sc1  1  0.25000059  0.24998765  0.25000395  1.0
  Ni  Ni2  1  0.99999895  0.00000174  0.99999832  1.0
  Ni  Ni3  1  0.61457086  0.61457466  0.15629894  1.0
  Ni  Ni4  1  0.61455152  0.15630840  0.61457029  1.0
  Ni  Ni5  1  0.15630795  0.61455622  0.61457165  1.0
  Ni  Ni6  1  0.61456469  0.61457385  0.61455604  1.0
  Ni  Ni7  1  0.38543106  0.38542510  0.84369802  1.0
  Ni  Ni8  1  0.38544960  0.84368982  0.38543102  1.0
  Ni  Ni9  1  0.84368970  0.38544376  0.38543066  1.0
  Ni  Ni10  1  0.38543668  0.38542516  0.38544612  1.0
  Ni  Ni11  1  0.99999693  -0.00000116  0.33811264  1.0
  Ni  Ni12  1  0.66188623  0.00000211  0.33810887  1.0
  Ni  Ni13  1  0.99999628  0.66190019  0.33810459  1.0
  Ni  Ni14  1  0.66189580  0.33809738  0.00000356  1.0
  Ni  Ni15  1  -0.00000019  0.33809837  -0.00000157  1.0
  Ni  Ni16  1  0.00000315  0.33809659  0.66189862  1.0
  Ni  Ni17  1  0.33810717  0.66190149  0.99999455  1.0
  Ni  Ni18  1  0.33811023  1.00000070  0.66189039  1.0
  Ni  Ni19  1  0.33810981  -0.00000190  0.99999459  1.0
  Ni  Ni20  1  0.00000319  0.00000335  0.66188836  1.0
  Ni  Ni21  1  0.99999888  0.66190145  0.99999918  1.0
  Ni  Ni22  1  0.66189081  0.00000344  0.00000435  1.0
  B  B23  1  0.72935540  0.72935788  0.27064489  1.0
  B  B24  1  0.27063906  0.72936056  0.27064048  1.0
  B  B25  1  0.72935973  0.27063728  0.27064124  1.0
  B  B26  1  0.27064528  0.27064214  0.72935477  1.0
  B  B27  1  0.72936047  0.27063970  0.72935932  1.0
  B  B28  1  0.27064020  0.72936256  0.72935921  1.0

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