Yb2(SmIr)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292118 · Space group: Pcc2 (#27)

Materials Project API

Basic Information

Formula

Yb2(SmIr)3

MP-ID

mp-3292118

Elements

Sites

Density

12.0291

g/cm³

Volume

758.59

Å³

Cell a

10.8849

Cell b

10.9656

Cell c

6.3555

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pcc2

Point Group

mm2

Crystal System

Orthorhombic

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
8.06	10.9656	1.5	(0,1,0)
11.45	7.7252	2.5	(1,1,0)
16.17	5.4828	6.8	(0,2,0)
16.29	5.4424	4.4	(2,0,0)
22.93	3.8789	29.7	(1,2,1)
22.99	3.8681	37.4	(2,1,1)
23.03	3.8626	18.1	(2,2,0)
25.71	3.4651	1.2	(1,3,0)
28.08	3.1778	4.2	(0,0,2)
29.26	3.0522	9.2	(0,1,2)
29.28	3.0504	7.0	(1,0,2)
29.36	3.0423	69.6	(1,3,1)
29.50	3.0284	63.8	(3,1,1)
32.57	2.7494	27.2	(0,2,2)
32.63	2.7442	20.9	(2,0,2)
32.70	2.7383	47.4	(2,3,1)
32.78	2.7320	59.1	(3,2,1)
33.62	2.6656	68.9	(1,2,2)
33.67	2.6621	77.1	(2,1,2)
34.84	2.5751	19.5	(3,3,0)
36.62	2.4540	4.1	(2,2,2)
36.64	2.4525	90.3	(1,4,1)
36.71	2.4483	89.4	(2,4,0)
36.85	2.4389	74.6	(4,1,1)

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Energy Properties

Formation Energy/atom

-0.86464

eV/atom

Energy/atom

-40.78158

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.7816

eV/atom

Volume/atom

23.71

Å³

c/a Ratio

0.5839

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0091

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

Sm · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.482%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5129

smaller = more stable mixing

VEC

9.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.418

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.375

Related Tasks

Related computation task IDs (1)

aaahfhzy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292118

Reference Citation

The crystal structure and related material properties of Yb2(SmIr)3 were obtained from the Materials Project database (MP-ID: mp-3292118, 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_Yb2(SmIr)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.88485427
_cell_length_b   10.96560389
_cell_length_c   6.35549855
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2(SmIr)3
_chemical_formula_sum   'Yb8 Sm12 Ir12'
_cell_volume   758.58595243
_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
  Yb  Yb0  1  0.29067448  0.08519684  0.38494932  1.0
  Yb  Yb1  1  0.29067448  0.91480316  0.88494932  1.0
  Yb  Yb2  1  0.70932552  0.08519684  0.88494932  1.0
  Yb  Yb3  1  0.70932552  0.91480316  0.38494932  1.0
  Yb  Yb4  1  0.00000000  0.00000000  0.48983750  1.0
  Yb  Yb5  1  0.00000000  0.00000000  0.98983750  1.0
  Yb  Yb6  1  0.50000000  0.50000000  0.99037907  1.0
  Yb  Yb7  1  0.50000000  0.50000000  0.49037907  1.0
  Sm  Sm8  1  0.58903555  0.79540237  0.88476447  1.0
  Sm  Sm9  1  0.58903555  0.20459763  0.38476447  1.0
  Sm  Sm10  1  0.41096445  0.79540237  0.38476447  1.0
  Sm  Sm11  1  0.41096445  0.20459763  0.88476447  1.0
  Sm  Sm12  1  0.21251008  0.41004256  0.61858481  1.0
  Sm  Sm13  1  0.21251008  0.58995744  0.11858481  1.0
  Sm  Sm14  1  0.78748992  0.41004256  0.11858481  1.0
  Sm  Sm15  1  0.78748992  0.58995744  0.61858481  1.0
  Sm  Sm16  1  0.90872913  0.71394037  0.12171610  1.0
  Sm  Sm17  1  0.90872913  0.28605963  0.62171610  1.0
  Sm  Sm18  1  0.09127087  0.71394037  0.62171610  1.0
  Sm  Sm19  1  0.09127087  0.28605963  0.12171610  1.0
  Ir  Ir20  1  0.85008248  0.15984249  0.24626824  1.0
  Ir  Ir21  1  0.85008248  0.84015751  0.74626824  1.0
  Ir  Ir22  1  0.14991752  0.15984249  0.74626824  1.0
  Ir  Ir23  1  0.14991752  0.84015751  0.24626824  1.0
  Ir  Ir24  1  0.65389844  0.34636624  0.74580603  1.0
  Ir  Ir25  1  0.65389844  0.65363376  0.24580603  1.0
  Ir  Ir26  1  0.34610156  0.34636624  0.24580603  1.0
  Ir  Ir27  1  0.34610156  0.65363376  0.74580603  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.13103070  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.63103070  1.0
  Ir  Ir30  1  0.00000000  0.50000000  0.88457377  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.38457377  1.0

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