Sm2Ga2Ir5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292556 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Sm2Ga2Ir5

MP-ID

mp-3292556

Elements

Sites

Density

14.6695

g/cm³

Volume

317.23

Å³

Cell a

5.5184

Cell b

5.5184

Cell c

12.4435

α Angle

77.19

β Angle

77.19

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
7.35	12.0287	3.7	(0,0,1)
14.73	6.0144	1.6	(0,0,2)
18.73	4.7377	16.3	(1,0,0)
21.04	4.2231	2.4	(1,0,-1)
21.04	4.2231	1.2	(0,1,-1)
22.17	4.0096	21.4	(0,0,3)
25.41	3.5048	2.8	(1,0,-2)
27.18	3.2804	2.1	(0,1,3)
27.18	3.2804	1.1	(1,0,3)
31.05	2.8799	24.7	(1,0,-3)
32.45	2.7592	10.8	(2,1,1)
33.12	2.7047	31.5	(1,0,4)
33.32	2.6894	1.6	(2,1,0)
35.81	2.5079	2.0	(2,1,-1)
37.73	2.3843	66.8	(2,2,1)
37.98	2.3689	18.5	(2,0,0)
37.98	2.3689	9.2	(0,2,0)
38.99	2.3099	5.4	(2,2,0)
39.65	2.2730	100.0	(1,-1,3)
39.73	2.2687	6.2	(1,0,5)
39.73	2.2685	7.6	(2,0,-1)
39.73	2.2685	3.8	(0,2,-1)
41.66	2.1680	10.9	(2,0,3)
42.83	2.1116	31.3	(2,0,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.79924

eV/atom

Energy/atom

-39.03792

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.0379

eV/atom

Volume/atom

17.62

Å³

c/a Ratio

2.2549

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9950

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2727

J/mol·K

Ω Parameter

3.4563

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.973%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4123

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.519

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9057

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.556

Related Tasks

Related computation task IDs (1)

aaahfiqu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292556

Reference Citation

The crystal structure and related material properties of Sm2Ga2Ir5 were obtained from the Materials Project database (MP-ID: mp-3292556, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sm2Ga2Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51842799
_cell_length_b   5.51842780
_cell_length_c   12.44348980
_cell_angle_alpha   77.18876491
_cell_angle_beta   77.18877642
_cell_angle_gamma   59.99999876
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Ga2Ir5
_chemical_formula_sum   'Sm4 Ga4 Ir10'
_cell_volume   317.23402106
_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  0.95125152  0.95125152  0.14624545  1.0
  Sm  Sm1  1  0.04874848  0.04874848  0.85375455  1.0
  Sm  Sm2  1  0.85250110  0.85250110  0.44249670  1.0
  Sm  Sm3  1  0.14749890  0.14749890  0.55750330  1.0
  Ga  Ga4  1  0.72031651  0.72031651  0.83905046  1.0
  Ga  Ga5  1  0.27968349  0.27968349  0.16094954  1.0
  Ga  Ga6  1  0.61153065  0.61153065  0.16540904  1.0
  Ga  Ga7  1  0.38846935  0.38846935  0.83459096  1.0
  Ir  Ir8  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir9  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir10  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir11  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir12  1  0.38789496  0.38789496  0.32799086  1.0
  Ir  Ir13  1  0.89621922  0.38789496  0.32799086  1.0
  Ir  Ir14  1  0.38789496  0.89621922  0.32799086  1.0
  Ir  Ir15  1  0.61210504  0.61210504  0.67200914  1.0
  Ir  Ir16  1  0.10378078  0.61210504  0.67200914  1.0
  Ir  Ir17  1  0.61210504  0.10378078  0.67200914  1.0

Get direct link