Sm(NiB)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078891 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Sm(NiB)2

MP-ID

mp-1078891

Elements

Sites

Density

7.7381

g/cm³

Volume

124.19

Å³

Cell a

5.0220

Cell b

5.0220

Cell c

6.7984

α Angle

59.51

β Angle

59.51

γ Angle

65.12

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
21.04	4.2215	3.9	(1,0,0)
21.26	4.1800	18.6	(1,0,1)
26.37	3.3796	36.4	(1,1,0)
27.05	3.2963	10.2	(1,1,2)
31.36	2.8528	6.1	(1,0,-1)
31.79	2.8146	20.5	(1,0,2)
33.00	2.7141	57.4	(0,0,2)
33.15	2.7027	2.0	(1,-1,0)
36.69	2.4493	41.9	(2,1,1)
37.07	2.4249	62.8	(2,1,2)
37.16	2.4194	100.0	(1,-1,1)
39.57	2.2777	19.3	(2,0,1)
42.74	2.1157	1.3	(2,2,2)
43.52	2.0797	32.8	(2,1,0)
44.51	2.0357	28.4	(2,1,3)
46.59	1.9496	11.4	(1,0,3)
47.48	1.9151	2.0	(1,-1,2)
52.06	1.7568	18.2	(2,0,-1)
52.57	1.7410	2.9	(2,-1,0)
52.66	1.7381	1.7	(2,-1,1)
52.83	1.7329	1.0	(2,0,3)
54.65	1.6794	13.5	(1,1,-2)
55.40	1.6584	7.7	(2,1,-1)
55.78	1.6482	2.1	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.51148

eV/atom

Energy/atom

-6.43901

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.2263

eV/atom

Volume/atom

12.42

Å³

c/a Ratio

1.3537

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.5207

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3272

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadnbss aaadretv aaaemsok aaaeunpw aaafixua

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078891

Reference Citation

The crystal structure and related material properties of Sm(NiB)2 were obtained from the Materials Project database (MP-ID: mp-1078891, 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_Sm(NiB)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02199128
_cell_length_b   5.02199128
_cell_length_c   6.79836377
_cell_angle_alpha   59.50689330
_cell_angle_beta   59.50689330
_cell_angle_gamma   65.11829386
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(NiB)2
_chemical_formula_sum   'Sm2 Ni4 B4'
_cell_volume   124.19348842
_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  0.12172011  0.87827989  0.75000000  1.0
  Sm  Sm1  1  0.87827989  0.12172011  0.25000000  1.0
  Ni  Ni2  1  0.47163733  0.28233982  0.69920053  1.0
  Ni  Ni3  1  0.71766018  0.52836267  0.80079947  1.0
  Ni  Ni4  1  0.52836267  0.71766018  0.30079947  1.0
  Ni  Ni5  1  0.28233982  0.47163733  0.19920053  1.0
  B  B6  1  0.15342095  0.50155752  0.52764688  1.0
  B  B7  1  0.49844248  0.84657905  0.97235312  1.0
  B  B8  1  0.84657905  0.49844248  0.47235312  1.0
  B  B9  1  0.50155752  0.15342095  0.02764688  1.0

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