YbSnIr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079709 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

YbSnIr

MP-ID

mp-1079709

Elements

Sites

Density

13.1868

g/cm³

Volume

182.83

Å³

Cell a

7.4794

Cell b

7.4794

Cell c

3.7738

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
23.79	3.7397	12.1	(2,-1,-1,0)
27.35	3.2608	10.1	(1,0,-1,1)
27.54	3.2387	4.9	(2,0,-2,0)
33.74	2.6564	92.9	(2,-1,-1,1)
36.56	2.4577	100.0	(2,0,-2,1)
36.71	2.4482	34.5	(3,-1,-2,0)
41.84	2.1591	58.6	(3,0,-3,0)
44.09	2.0539	37.4	(3,-1,-2,1)
48.23	1.8869	26.2	(0,0,0,2)
48.70	1.8699	7.1	(4,-2,-2,0)
50.82	1.7965	11.5	(4,-1,-3,0)
54.47	1.6846	2.6	(2,-1,-1,2)
54.79	1.6755	5.1	(4,-2,-2,1)
56.75	1.6221	10.1	(4,-1,-3,1)
56.86	1.6193	1.6	(4,0,-4,0)
62.11	1.4945	5.1	(2,1,-3,2)
62.11	1.4945	10.2	(3,-1,-2,2)
62.50	1.4860	2.6	(5,-2,-3,0)
65.72	1.4208	20.9	(3,0,-3,2)
65.72	1.4208	10.5	(3,-3,0,2)
66.11	1.4135	5.3	(5,-1,-4,0)
66.11	1.4135	2.7	(5,-4,-1,0)
67.77	1.3827	25.6	(5,-2,-3,1)
67.77	1.3827	12.8	(5,-3,-2,1)

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Energy Properties

Formation Energy/atom

-0.96041

eV/atom

Energy/atom

-38.83872

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.8387

eV/atom

Volume/atom

20.31

Å³

c/a Ratio

0.5046

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Yb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

6.2405

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.430%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4723

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.118

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.333

Related Tasks

Related computation task IDs (5)

aaadnaxb aaadsyzz aaaeuasj aaafcpou aaahbagl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079709

Reference Citation

The crystal structure and related material properties of YbSnIr were obtained from the Materials Project database (MP-ID: mp-1079709, 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_YbSnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47940553
_cell_length_b   7.47940553
_cell_length_c   3.77381361
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999563
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbSnIr
_chemical_formula_sum   'Yb3 Sn3 Ir3'
_cell_volume   182.82907422
_cell_formula_units_Z   3
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  0.00000000  0.40266491  0.50000000  1.0
  Yb  Yb1  1  0.59733509  0.59733509  0.50000000  1.0
  Yb  Yb2  1  0.40266491  0.00000000  0.50000000  1.0
  Sn  Sn3  1  0.00000000  0.73460880  0.00000000  1.0
  Sn  Sn4  1  0.26539120  0.26539120  0.00000000  1.0
  Sn  Sn5  1  0.73460880  0.00000000  0.00000000  1.0
  Ir  Ir6  1  0.33333300  0.66666700  0.00000000  1.0
  Ir  Ir7  1  0.66666700  0.33333300  0.00000000  1.0
  Ir  Ir8  1  0.00000000  0.00000000  0.50000000  1.0

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