SmB2Ir3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080381 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

SmB2Ir3

MP-ID

mp-1080381

Elements

Sites

Density

15.1986

g/cm³

Volume

81.79

Å³

Cell a

5.4753

Cell b

5.4753

Cell c

3.1504

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
18.71	4.7418	1.3	(1,-1,0,0)
18.71	4.7418	2.7	(1,0,-1,0)
28.33	3.1504	34.0	(0,0,0,1)
34.17	2.6240	28.8	(1,-1,0,1)
34.17	2.6240	57.7	(1,0,-1,1)
37.95	2.3709	50.0	(2,-2,0,0)
37.95	2.3709	100.0	(2,0,-2,0)
43.81	2.0664	49.9	(2,-1,-1,1)
48.03	1.8944	55.8	(2,0,-2,1)
58.60	1.5752	15.2	(0,0,0,2)
59.32	1.5578	12.1	(3,-2,-1,1)
59.32	1.5578	12.1	(3,-1,-2,1)
59.32	1.5578	12.1	(2,1,-3,1)
66.14	1.4128	4.9	(3,-3,0,1)
66.14	1.4128	9.8	(3,0,-3,1)
68.55	1.3688	19.0	(4,-2,-2,0)
68.55	1.3688	9.5	(2,2,-4,0)
71.97	1.3120	47.0	(2,0,-2,2)
75.77	1.2554	9.0	(4,-2,-2,1)
75.77	1.2554	4.5	(2,2,-4,1)
78.87	1.2136	5.3	(4,-3,-1,1)
78.87	1.2136	5.3	(4,-1,-3,1)
78.87	1.2136	5.3	(3,1,-4,1)
81.13	1.1854	5.7	(4,-4,0,0)

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Energy Properties

Formation Energy/atom

-0.66456

eV/atom

Energy/atom

-8.09667

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.3270

eV/atom

Volume/atom

13.63

Å³

c/a Ratio

0.5754

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

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.8891

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.201%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3670

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.579

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Interstitial Alloy

Matrix Element

Ir · 0.500

Related Tasks

Related computation task IDs (5)

aaadmrfo aaadsnxy aaaegzap aaaeulgl aaafxigv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080381

Reference Citation

The crystal structure and related material properties of SmB2Ir3 were obtained from the Materials Project database (MP-ID: mp-1080381, 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_SmB2Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47531616
_cell_length_b   5.47531616
_cell_length_c   3.15039644
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001398
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmB2Ir3
_chemical_formula_sum   'Sm1 B2 Ir3'
_cell_volume   81.79263158
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.50000000  1.0
  B  B1  1  0.66666700  0.33333300  0.50000000  1.0
  B  B2  1  0.33333300  0.66666700  0.50000000  1.0
  Ir  Ir3  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir4  1  0.50000000  0.50000000  -0.00000000  1.0
  Ir  Ir5  1  0.00000000  0.50000000  -0.00000000  1.0

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