YbY(In2Ir)2

High-Entropy Materials HEA

MP-ID: mp-3251455 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

YbY(In2Ir)2

MP-ID

mp-3251455

Elements

Sites

Density

10.5098

g/cm³

Volume

174.69

Å³

Cell a

5.5205

Cell b

5.5205

Cell c

8.2334

α Angle

90.00

β Angle

90.00

γ Angle

135.88

Space Group

Amm2

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
10.75	8.2334	7.3	(0,0,1)
17.33	5.1163	33.0	(1,-1,0)
20.44	4.3456	3.9	(1,-1,1)
21.59	4.1167	13.9	(0,0,2)
25.58	3.4826	16.5	(1,0,1)
27.82	3.2074	2.1	(1,-1,2)
31.85	2.8093	100.0	(1,0,2)
34.03	2.6343	13.8	(2,-1,0)
35.08	2.5582	2.5	(2,-2,0)
35.79	2.5090	48.9	(2,-1,1)
35.79	2.5090	48.9	(1,-2,1)
36.79	2.4430	37.8	(2,-2,1)
37.18	2.4185	19.9	(1,-1,3)
40.38	2.2335	55.1	(1,0,3)
40.66	2.2189	40.3	(2,-1,2)
41.56	2.1728	28.4	(2,-2,2)
43.65	2.0735	43.3	(1,1,0)
43.99	2.0584	22.7	(0,0,4)
47.30	1.9217	2.6	(2,0,0)
47.30	1.9217	2.6	(0,2,0)
47.62	1.9096	3.2	(1,-1,4)
47.86	1.9005	20.1	(2,-1,3)
48.66	1.8713	5.9	(2,-2,3)
49.20	1.8519	3.4	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.66818

eV/atom

Energy/atom

-32.15268

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.1527

eV/atom

Volume/atom

21.84

Å³

c/a Ratio

1.4914

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

In · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

1.8699

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.632%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3723

smaller = more stable mixing

VEC

5.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.804

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczvz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251455

Reference Citation

The crystal structure and related material properties of YbY(In2Ir)2 were obtained from the Materials Project database (MP-ID: mp-3251455, 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_YbY(In2Ir)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52050537
_cell_length_b   5.52050471
_cell_length_c   8.23343628
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   135.87706986
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbY(In2Ir)2
_chemical_formula_sum   'Yb1 Y1 In4 Ir2'
_cell_volume   174.69193510
_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
  Yb  Yb0  1  0.93251360  0.06748640  0.75000000  1.0
  Y  Y1  1  0.07026513  0.92973487  0.25000000  1.0
  In  In2  1  0.64506452  0.35493548  0.55024437  1.0
  In  In3  1  0.35559849  0.64440151  0.45491006  1.0
  In  In4  1  0.64506452  0.35493548  0.94975563  1.0
  In  In5  1  0.35559849  0.64440151  0.04508994  1.0
  Ir  Ir6  1  0.77682089  0.22317911  0.25000000  1.0
  Ir  Ir7  1  0.21907338  0.78092662  0.75000000  1.0

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