SmNi4B

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102220 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

SmNi4B

MP-ID

mp-1102220

Elements

Sites

Density

8.4259

g/cm³

Volume

156.06

Å³

Cell a

5.0587

Cell b

5.0589

Cell c

7.0415

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

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
20.27	4.3812	5.0	(0,1,-1,0)
20.27	4.3810	10.0	(1,0,-1,0)
25.30	3.5208	4.5	(0,0,0,2)
32.63	2.7444	42.7	(0,1,-1,2)
32.63	2.7444	85.4	(1,0,-1,2)
35.49	2.5295	29.8	(1,1,-2,0)
35.49	2.5293	14.9	(2,-1,-1,0)
37.79	2.3805	11.4	(1,1,-2,1)
37.79	2.3804	5.7	(2,-1,-1,1)
38.35	2.3472	19.7	(0,0,0,3)
41.21	2.1906	37.7	(0,2,-2,0)
41.21	2.1905	37.6	(2,-2,0,0)
41.21	2.1905	37.6	(2,0,-2,0)
43.25	2.0917	4.6	(0,2,-2,1)
43.26	2.0916	9.2	(2,0,-2,1)
43.75	2.0690	3.9	(0,1,-1,3)
43.75	2.0690	7.8	(1,0,-1,3)
44.08	2.0543	100.0	(1,1,-2,2)
44.08	2.0542	50.0	(2,-1,-1,2)
48.97	1.8600	1.1	(0,2,-2,2)
48.97	1.8599	2.3	(2,0,-2,2)
51.94	1.7604	18.9	(0,0,0,4)
56.32	1.6335	2.4	(0,1,-1,4)
56.32	1.6335	4.8	(1,0,-1,4)

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Energy Properties

Formation Energy/atom

-0.45085

eV/atom

Energy/atom

-6.20394

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.2039

eV/atom

Volume/atom

13.01

Å³

c/a Ratio

1.3920

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.5738

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.909%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2894

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaefixf aaaezpgz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102220

Reference Citation

The crystal structure and related material properties of SmNi4B were obtained from the Materials Project database (MP-ID: mp-1102220, 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_SmNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05866440
_cell_length_b   5.05889322
_cell_length_c   7.04153500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99850667
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmNi4B
_chemical_formula_sum   'Sm2 Ni8 B2'
_cell_volume   156.06154091
_cell_formula_units_Z   2
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
  Sm  Sm0  1  0.99997900  0.00000000  0.00000000  1.0
  Sm  Sm1  1  0.99998800  0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.33321400  0.66647400  0.00000000  1.0
  Ni  Ni3  1  0.66674100  0.33352600  0.00000000  1.0
  Ni  Ni4  1  0.49998100  0.00000000  0.29390000  1.0
  Ni  Ni5  1  0.49998500  0.50000300  0.29386500  1.0
  Ni  Ni6  1  0.99998200  0.49999700  0.29386500  1.0
  Ni  Ni7  1  0.49998100  0.00000000  0.70610000  1.0
  Ni  Ni8  1  0.49998500  0.50000300  0.70613500  1.0
  Ni  Ni9  1  0.99998200  0.49999700  0.70613500  1.0
  B  B10  1  0.33345000  0.66692100  0.50000000  1.0
  B  B11  1  0.66652900  0.33307900  0.50000000  1.0

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