SmCo3NiB

高熵材料 HEA

MP-ID: mp-1103082 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

SmCo3NiB

MP-ID

mp-1103082

Elements

Sites

Density

8.7679

g/cm³

Volume

150.25

Å³

Cell a

5.0249

Cell b

5.0237

Cell c

6.8732

α Angle

90.00

β Angle

90.00

γ Angle

120.01

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
20.41	4.3514	13.8	(1,0,-1,0)
20.41	4.3503	6.9	(0,1,-1,0)
24.21	3.6765	1.3	(1,0,-1,1)
25.93	3.4366	5.7	(0,0,0,2)
33.22	2.6969	100.0	(1,0,-1,2)
33.22	2.6967	50.0	(0,1,-1,2)
35.74	2.5125	18.9	(2,-1,-1,0)
35.75	2.5119	18.8	(1,1,-2,0)
35.75	2.5119	18.8	(1,-2,1,0)
38.14	2.3597	6.4	(2,-1,-1,1)
38.15	2.3593	6.4	(1,1,-2,1)
38.15	2.3593	6.4	(1,-2,1,1)
39.33	2.2911	18.7	(0,0,0,3)
41.51	2.1757	85.9	(2,0,-2,0)
41.52	2.1752	42.9	(0,2,-2,0)
43.64	2.0742	4.5	(2,0,-2,1)
43.64	2.0742	4.5	(2,-2,0,1)
43.65	2.0738	4.5	(0,2,-2,1)
44.68	2.0282	59.2	(2,-1,-1,2)
44.69	2.0279	59.2	(1,1,-2,2)
44.69	2.0279	59.2	(1,-2,1,2)
44.70	2.0272	7.6	(1,0,-1,3)
44.70	2.0271	3.8	(0,1,-1,3)
49.59	1.8383	1.2	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.27346

eV/atom

Energy/atom

-6.70318

eV/atom

Energy above Hull

0.0310

eV/atom

Uncorrected Energy

-6.7032

eV/atom

Volume/atom

12.52

Å³

c/a Ratio

1.3678

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1973

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.027940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.8984

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.765%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2845

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebyac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103082

Reference Citation

The crystal structure and related material properties of SmCo3NiB were obtained from the Materials Project database (MP-ID: mp-1103082, 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_SmCo3NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02491968
_cell_length_b   5.02371820
_cell_length_c   6.87317700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00790056
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmCo3NiB
_chemical_formula_sum   'Sm2 Co6 Ni2 B2'
_cell_volume   150.24774898
_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  0.99999300  0.00000000  0.00000000  1.0
  Sm  Sm1  1  0.99999600  0.00000000  0.50000000  1.0
  Co  Co2  1  0.50000100  0.00000000  0.28927500  1.0
  Co  Co3  1  0.49999800  0.50000500  0.28927400  1.0
  Co  Co4  1  0.99999300  0.49999500  0.28927400  1.0
  Co  Co5  1  0.50000100  0.00000000  0.71072500  1.0
  Co  Co6  1  0.49999800  0.50000500  0.71072600  1.0
  Co  Co7  1  0.99999300  0.49999500  0.71072600  1.0
  Ni  Ni8  1  0.33330000  0.66670300  0.00000000  1.0
  Ni  Ni9  1  0.66659700  0.33329700  0.00000000  1.0
  B  B10  1  0.33332800  0.66672500  0.50000000  1.0
  B  B11  1  0.66660300  0.33327500  0.50000000  1.0

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