SmCo4B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1102597 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

SmCo4B

MP-ID

mp-1102597

Elements

Sites

Density

8.7347

g/cm³

Volume

150.91

Å³

Cell a

5.0539

Cell b

5.0539

Cell c

6.8215

α Angle

90.00

β Angle

90.00

γ Angle

119.99

Space Group

P6/mmm

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
20.29	4.3773	7.3	(0,1,-1,0)
20.29	4.3773	7.3	(1,0,-1,0)
20.29	4.3766	7.3	(1,-1,0,0)
24.16	3.6841	1.1	(1,0,-1,1)
26.13	3.4108	4.8	(0,0,0,2)
33.30	2.6905	100.0	(1,0,-1,2)
33.30	2.6903	50.0	(1,-1,0,2)
35.52	2.5274	18.2	(1,1,-2,0)
35.53	2.5270	36.3	(2,-1,-1,0)
37.97	2.3700	5.8	(1,1,-2,1)
37.97	2.3696	5.8	(1,-2,1,1)
37.97	2.3696	5.8	(2,-1,-1,1)
39.64	2.2738	17.1	(0,0,0,3)
41.25	2.1887	43.6	(0,2,-2,0)
41.25	2.1887	43.6	(2,0,-2,0)
41.26	2.1883	43.5	(2,-2,0,0)
43.42	2.0840	8.5	(2,0,-2,1)
43.43	2.0837	4.2	(2,-2,0,1)
44.62	2.0307	57.3	(1,1,-2,2)
44.63	2.0304	57.3	(1,-2,1,2)
44.63	2.0304	57.3	(2,-1,-1,2)
44.92	2.0178	6.9	(1,0,-1,3)
44.92	2.0178	3.5	(1,-1,0,3)
49.48	1.8420	2.3	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.23497

eV/atom

Energy/atom

-6.89025

eV/atom

Energy above Hull

0.0120

eV/atom

Uncorrected Energy

-6.8903

eV/atom

Volume/atom

12.58

Å³

c/a Ratio

1.3498

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0373

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.046630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

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

0.6471

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.716%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2826

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.743

Family

Co-based Alloy

Matrix Element

Co · 0.667

Related Tasks

Related computation task IDs (2)

aaaezove aaaezqga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102597

Reference Citation

The crystal structure and related material properties of SmCo4B were obtained from the Materials Project database (MP-ID: mp-1102597, 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_SmCo4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05390703
_cell_length_b   5.05390781
_cell_length_c   6.82150400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98815346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmCo4B
_chemical_formula_sum   'Sm2 Co8 B2'
_cell_volume   150.90970291
_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  0.00002200  0.00002200  0.00000000  1.0
  Sm  Sm1  1  0.00000800  0.00000800  0.50000000  1.0
  Co  Co2  1  0.66665800  0.33342300  0.00000000  1.0
  Co  Co3  1  0.33342300  0.66665800  0.00000000  1.0
  Co  Co4  1  0.50000100  0.50000100  0.71140800  1.0
  Co  Co5  1  0.50000600  0.00001500  0.71143500  1.0
  Co  Co6  1  0.00001600  0.50000700  0.71143500  1.0
  Co  Co7  1  0.50000100  0.50000100  0.28859200  1.0
  Co  Co8  1  0.50000600  0.00001500  0.28856600  1.0
  Co  Co9  1  0.00001600  0.50000700  0.28856600  1.0
  B  B10  1  0.66669200  0.33335100  0.50000000  1.0
  B  B11  1  0.33335100  0.66669200  0.50000000  1.0

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