YbY(CoIr)2

High-Entropy Materials HEA

MP-ID: mp-3252333 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

YbY(CoIr)2

MP-ID

mp-3252333

Elements

Sites

Density

12.8693

g/cm³

Volume

98.61

Å³

Cell a

4.9674

Cell b

5.1586

Cell c

5.1586

α Angle

65.47

β Angle

61.22

γ Angle

61.22

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
20.22	4.3907	7.1	(0,1,0)
21.82	4.0732	16.9	(1,0,0)
21.82	4.0732	16.9	(1,1,1)
23.99	3.7100	4.3	(1,1,0)
25.03	3.5581	25.0	(0,1,1)
34.94	2.5680	28.5	(1,0,-1)
34.94	2.5680	9.5	(1,2,1)
36.17	2.4837	33.7	(2,1,1)
39.14	2.3016	33.3	(1,0,2)
39.14	2.3016	100.0	(1,1,-1)
41.12	2.1954	21.8	(0,0,2)
41.12	2.1954	21.8	(0,2,0)
41.36	2.1830	9.3	(0,1,2)
41.36	2.1830	9.3	(0,2,1)
41.78	2.1618	24.3	(2,1,0)
41.78	2.1618	8.1	(2,2,1)
42.22	2.1405	25.1	(1,-1,-1)
42.22	2.1405	25.1	(1,2,2)
44.49	2.0366	19.5	(2,0,0)
44.49	2.0366	19.5	(2,2,2)
49.11	1.8550	3.1	(2,0,2)
49.11	1.8550	3.1	(2,2,0)
51.36	1.7791	2.8	(0,2,2)
54.00	1.6982	4.0	(1,0,-2)

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Energy Properties

Formation Energy/atom

-0.64107

eV/atom

Energy/atom

-31.97943

eV/atom

Energy above Hull

0.0497

eV/atom

Uncorrected Energy

-31.9794

eV/atom

Volume/atom

16.44

Å³

c/a Ratio

1.0385

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5559

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.036060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.7964

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.498%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4363

smaller = more stable mixing

VEC

8.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.553

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbdt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252333

Reference Citation

The crystal structure and related material properties of YbY(CoIr)2 were obtained from the Materials Project database (MP-ID: mp-3252333, 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_YbY(CoIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96738052
_cell_length_b   5.15858365
_cell_length_c   5.15858523
_cell_angle_alpha   65.47371412
_cell_angle_beta   61.21872347
_cell_angle_gamma   61.21872667
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbY(CoIr)2
_chemical_formula_sum   'Yb1 Y1 Co2 Ir2'
_cell_volume   98.61144108
_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  0.49499599  0.50500401  0.50500401  1.0
  Y  Y1  1  0.25357280  0.24642720  0.24642720  1.0
  Co  Co2  1  0.37432769  0.87415122  0.87415122  1.0
  Co  Co3  1  0.87736986  0.87415122  0.87415122  1.0
  Ir  Ir4  1  0.87486633  0.87392157  0.37634477  1.0
  Ir  Ir5  1  0.87486633  0.37634477  0.87392157  1.0

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