Sm3Ni7B2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-973241 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sm3Ni7B2

MP-ID

mp-973241

Elements

Sites

Density

8.8264

g/cm³

Volume

332.45

Å³

Cell a

5.1599

Cell b

5.1599

Cell c

14.4183

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
12.28	7.2092	2.1	(0,0,0,2)
19.87	4.4686	8.2	(1,0,-1,0)
20.81	4.2683	13.9	(1,0,-1,1)
24.70	3.6046	4.1	(0,0,0,4)
31.90	2.8056	20.5	(1,0,-1,4)
34.77	2.5800	47.2	(2,-1,-1,0)
37.01	2.4291	23.8	(2,-1,-1,2)
37.10	2.4230	100.0	(1,0,-1,5)
37.42	2.4031	9.3	(0,0,0,6)
40.37	2.2343	24.1	(2,0,-2,0)
40.87	2.2080	76.0	(2,0,-2,1)
42.35	2.1342	1.2	(2,0,-2,2)
42.72	2.1164	6.2	(1,0,-1,6)
43.12	2.0980	95.8	(2,-1,-1,4)
44.73	2.0261	4.1	(2,0,-2,3)
48.68	1.8706	2.0	(1,0,-1,7)
50.65	1.8023	3.6	(0,0,0,8)
52.01	1.7584	1.6	(2,-1,-1,6)
54.32	1.6890	1.8	(3,-1,-2,0)
54.72	1.6775	2.2	(3,-1,-2,1)
60.54	1.5294	6.0	(3,-1,-2,4)
61.20	1.5144	6.9	(2,0,-2,7)
61.49	1.5081	10.0	(1,0,-1,9)
62.34	1.4895	8.7	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.43931

eV/atom

Energy/atom

-6.10394

eV/atom

Energy above Hull

0.0023

eV/atom

Uncorrected Energy

-6.1039

eV/atom

Volume/atom

13.85

Å³

c/a Ratio

2.7943

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.583

Element Family

3d-TM

Solute Fraction

0.417

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9782

J/mol·K

Ω Parameter

0.7122

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.038%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3362

smaller = more stable mixing

VEC

7.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8735

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.681

Family

Ni-based Alloy

Matrix Element

Ni · 0.583

Related Tasks

Related computation task IDs (5)

aaadnlgi aaadrccg aaadzbsk aaaetlxe aaafrwtm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973241

Reference Citation

The crystal structure and related material properties of Sm3Ni7B2 were obtained from the Materials Project database (MP-ID: mp-973241, 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_Sm3Ni7B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15990405
_cell_length_b   5.15990405
_cell_length_c   14.41831400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000061
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3Ni7B2
_chemical_formula_sum   'Sm6 Ni14 B4'
_cell_volume   332.45154810
_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  0.33333300  0.66666700  0.75000000  1.0
  Sm  Sm1  1  0.66666700  0.33333300  0.25000000  1.0
  Sm  Sm2  1  0.33333300  0.66666700  0.53133400  1.0
  Sm  Sm3  1  0.66666700  0.33333300  0.03133400  1.0
  Sm  Sm4  1  0.66666700  0.33333300  0.46866600  1.0
  Sm  Sm5  1  0.33333300  0.66666700  0.96866600  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni7  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni8  1  0.16521100  0.33042200  0.15105800  1.0
  Ni  Ni9  1  0.83478900  0.66957800  0.65105800  1.0
  Ni  Ni10  1  0.66957800  0.83478900  0.15105800  1.0
  Ni  Ni11  1  0.16521100  0.83478900  0.15105800  1.0
  Ni  Ni12  1  0.83478900  0.16521100  0.65105800  1.0
  Ni  Ni13  1  0.33042200  0.16521100  0.65105800  1.0
  Ni  Ni14  1  0.83478900  0.66957800  0.84894200  1.0
  Ni  Ni15  1  0.83478900  0.16521100  0.84894200  1.0
  Ni  Ni16  1  0.33042200  0.16521100  0.84894200  1.0
  Ni  Ni17  1  0.66957800  0.83478900  0.34894200  1.0
  Ni  Ni18  1  0.16521100  0.83478900  0.34894200  1.0
  Ni  Ni19  1  0.16521100  0.33042200  0.34894200  1.0
  B  B20  1  0.33333300  0.66666700  0.25000000  1.0
  B  B21  1  0.66666700  0.33333300  0.75000000  1.0
  B  B22  1  0.00000000  0.00000000  0.25000000  1.0
  B  B23  1  0.00000000  0.00000000  0.75000000  1.0

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