Ni21(B3Sb)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-10123 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ni21(B3Sb)2

MP-ID

mp-10123

Elements

Sites

Density

8.8676

g/cm³

Volume

288.56

Å³

Cell a

7.4174

Cell b

7.4173

Cell c

7.4173

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
14.63	6.0563	1.0	(1,0,0)
14.63	6.0562	1.0	(1,1,1)
14.63	6.0562	2.0	(0,1,0)
16.90	5.2449	8.7	(1,1,0)
16.90	5.2449	17.5	(1,0,1)
23.99	3.7087	3.5	(2,1,1)
23.99	3.7087	3.5	(1,0,-1)
23.99	3.7087	3.5	(1,-1,0)
24.00	3.7087	7.0	(1,2,1)
24.00	3.7087	3.5	(0,1,-1)
28.22	3.1628	1.3	(2,1,2)
28.22	3.1628	1.3	(1,2,2)
34.19	2.6224	3.0	(2,2,0)
34.19	2.6224	5.9	(2,0,2)
38.38	2.3456	19.1	(3,2,1)
38.38	2.3456	38.1	(3,1,2)
38.38	2.3456	19.1	(1,-1,-2)
38.38	2.3456	38.1	(2,-1,1)
38.38	2.3456	57.2	(2,3,1)
38.38	2.3456	38.2	(1,2,-1)
38.38	2.3456	19.1	(1,-1,2)
42.20	2.1412	19.3	(3,1,0)
42.21	2.1412	38.5	(3,0,1)
42.21	2.1412	38.5	(3,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.23934

eV/atom

Energy/atom

-12.20854

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.2085

eV/atom

Volume/atom

9.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4100

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004890

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

0.3291

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.039%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0593

smaller = more stable mixing

VEC

8.207

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.827

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnqbj aaadwpan aaaerywr aaafcnba aaagiywi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10123

Reference Citation

The crystal structure and related material properties of Ni21(B3Sb)2 were obtained from the Materials Project database (MP-ID: mp-10123, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ni21(B3Sb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41739028
_cell_length_b   7.41730405
_cell_length_c   7.41730490
_cell_angle_alpha   59.99998234
_cell_angle_beta   60.00036288
_cell_angle_gamma   60.00033771
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni21(B3Sb)2
_chemical_formula_sum   'Ni21 B6 Sb2'
_cell_volume   288.55631801
_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
  Ni  Ni0  1  0.00000023  0.99999919  0.66392453  1.0
  Ni  Ni1  1  0.61569812  0.61568067  0.15293718  1.0
  Ni  Ni2  1  0.38430135  0.84706129  0.38431834  1.0
  Ni  Ni3  1  0.66393455  0.33607334  0.99999657  1.0
  Ni  Ni4  1  0.99999870  0.33607499  0.66392602  1.0
  Ni  Ni5  1  0.66393699  0.99999714  0.99999559  1.0
  Ni  Ni6  1  0.99999977  0.00000081  0.33607547  1.0
  Ni  Ni7  1  0.99999846  0.33607641  0.00000099  1.0
  Ni  Ni8  1  0.33606350  0.00000213  0.66392971  1.0
  Ni  Ni9  1  0.66393650  0.99999787  0.33607029  1.0
  Ni  Ni10  1  0.33606301  0.00000286  0.00000441  1.0
  Ni  Ni11  1  0.00000154  0.66392359  0.99999901  1.0
  Ni  Ni12  1  0.38430188  0.38431933  0.84706282  1.0
  Ni  Ni13  1  0.00000130  0.66392501  0.33607398  1.0
  Ni  Ni14  1  0.33606545  0.66392666  0.00000343  1.0
  Ni  Ni15  1  -0.00000000  -0.00000000  0.00000000  1.0
  Ni  Ni16  1  0.61569865  0.15293871  0.61568166  1.0
  Ni  Ni17  1  0.15292629  0.61569187  0.61569229  1.0
  Ni  Ni18  1  0.38430349  0.38431893  0.38431485  1.0
  Ni  Ni19  1  0.84707371  0.38430813  0.38430771  1.0
  Ni  Ni20  1  0.61569651  0.61568107  0.61568515  1.0
  B  B21  1  0.72815306  0.72815144  0.27184764  1.0
  B  B22  1  0.72815288  0.27184781  0.72815182  1.0
  B  B23  1  0.27184712  0.72815219  0.27184818  1.0
  B  B24  1  0.72815314  0.27184779  0.27184723  1.0
  B  B25  1  0.27184686  0.72815221  0.72815277  1.0
  B  B26  1  0.27184694  0.27184856  0.72815236  1.0
  Sb  Sb27  1  0.24999982  0.25000035  0.24999969  1.0
  Sb  Sb28  1  0.75000018  0.74999965  0.75000031  1.0

Get direct link