SmNiB4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-979948 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

SmNiB4

MP-ID

mp-979948

Elements

Sites

Density

6.7613

g/cm³

Volume

247.85

Å³

Cell a

6.8768

Cell b

6.8768

Cell c

6.8768

α Angle

112.90

β Angle

112.90

γ Angle

102.81

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
15.58	5.6894	2.5	(0,1,0)
15.58	5.6894	2.5	(1,0,0)
15.58	5.6894	2.5	(1,0,-1)
15.58	5.6894	2.5	(0,1,-1)
20.71	4.2897	29.2	(1,1,-1)
23.41	3.8006	100.0	(1,-1,-1)
23.41	3.8006	100.0	(1,-1,1)
26.59	3.3528	1.7	(1,1,0)
26.59	3.3528	3.3	(2,0,-1)
26.59	3.3528	1.7	(1,1,-2)
28.24	3.1604	7.1	(0,1,1)
28.24	3.1604	7.1	(1,0,1)
28.24	3.1603	7.1	(1,0,-2)
28.24	3.1603	7.1	(1,-2,0)
28.24	3.1603	7.1	(0,1,-2)
28.24	3.1603	14.3	(2,-1,0)
28.24	3.1603	7.1	(1,-2,1)
31.45	2.8447	57.9	(0,2,0)
31.45	2.8447	57.9	(2,0,0)
31.45	2.8447	57.9	(2,0,-2)
31.45	2.8447	57.9	(0,2,-2)
33.34	2.6875	26.2	(0,0,2)
33.34	2.6874	26.2	(2,-2,0)
33.48	2.6766	19.6	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.55688

eV/atom

Energy/atom

-6.75959

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.4618

eV/atom

Volume/atom

10.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

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

0.6745

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.513%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3181

smaller = more stable mixing

VEC

4.667

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

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Interstitial Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (5)

aaadmdwx aaadrfuq aaaetkwj aaafighg aaafzykr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979948

Reference Citation

The crystal structure and related material properties of SmNiB4 were obtained from the Materials Project database (MP-ID: mp-979948, 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_SmNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87679350
_cell_length_b   6.87679458
_cell_length_c   6.87678703
_cell_angle_alpha   112.89858488
_cell_angle_beta   112.89896459
_cell_angle_gamma   102.81357070
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmNiB4
_chemical_formula_sum   'Sm4 Ni4 B16'
_cell_volume   247.85121704
_cell_formula_units_Z   4
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  0.75000755  0.25000732  0.49999943  1.0
  Sm  Sm1  1  0.24999194  0.74999231  0.49999957  1.0
  Sm  Sm2  1  0.20496083  0.20496095  -0.00000089  1.0
  Sm  Sm3  1  0.79503840  0.79503855  -0.00000040  1.0
  Ni  Ni4  1  0.50000366  0.27313307  0.77313716  1.0
  Ni  Ni5  1  0.50000351  0.72686756  0.22687063  1.0
  Ni  Ni6  1  0.72685601  0.50000055  0.22685639  1.0
  Ni  Ni7  1  0.27314415  0.50000109  0.77314512  1.0
  B  B8  1  0.41781187  0.41781418  0.53208334  1.0
  B  B9  1  0.88573265  0.88573079  0.46791763  1.0
  B  B10  1  0.58218731  0.11427009  0.00000166  1.0
  B  B11  1  0.11426757  0.58218532  -0.00000266  1.0
  B  B12  1  0.58218729  0.58218541  0.46791640  1.0
  B  B13  1  0.11426754  0.11426989  0.53208205  1.0
  B  B14  1  0.88573169  0.41781437  0.00000160  1.0
  B  B15  1  0.41781199  0.88572992  -0.00000275  1.0
  B  B16  1  0.11241445  0.27669184  0.38910562  1.0
  B  B17  1  0.88758469  0.72330827  0.61089394  1.0
  B  B18  1  0.88758406  0.27669111  0.16427595  1.0
  B  B19  1  0.11241486  0.72330914  0.83572333  1.0
  B  B20  1  0.72331875  0.88758810  0.61090761  1.0
  B  B21  1  0.27668052  0.11241221  0.38909181  1.0
  B  B22  1  0.72331922  0.11241240  0.83573089  1.0
  B  B23  1  0.27667950  0.88758758  0.16426759  1.0

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