YTmIr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-982069 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

YTmIr2

MP-ID

mp-982069

Elements

Sites

Density

13.7196

g/cm³

Volume

77.74

Å³

Cell a

4.7902

Cell b

4.7902

Cell c

4.7912

α Angle

59.99

β Angle

59.99

γ Angle

60.01

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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
22.73	3.9114	5.1	(1,1,1)
22.73	3.9114	5.1	(0,1,0)
22.73	3.9114	5.1	(1,0,0)
22.73	3.9114	5.1	(0,0,1)
26.31	3.3879	8.5	(0,1,1)
26.31	3.3879	8.5	(1,0,1)
26.32	3.3865	8.5	(1,1,0)
37.54	2.3956	100.0	(1,-1,0)
37.54	2.3956	100.0	(1,1,2)
37.55	2.3951	99.9	(1,2,1)
37.55	2.3951	99.9	(2,1,1)
37.55	2.3951	99.9	(1,0,-1)
37.55	2.3951	99.9	(0,1,-1)
46.43	1.9557	2.0	(2,2,2)
46.43	1.9557	2.0	(0,2,0)
46.43	1.9557	2.0	(2,0,0)
46.43	1.9557	2.0	(0,0,2)
54.14	1.6939	35.0	(0,2,2)
54.14	1.6939	35.0	(2,0,2)
54.17	1.6932	35.0	(2,2,0)
61.19	1.5146	1.8	(2,1,-1)
67.76	1.3830	17.9	(0,3,1)
67.76	1.3830	17.9	(2,3,3)
67.76	1.3830	17.9	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.85389

eV/atom

Energy/atom

-8.02100

eV/atom

Energy above Hull

0.0229

eV/atom

Uncorrected Energy

-41.0060

eV/atom

Volume/atom

19.43

Å³

c/a Ratio

1.0002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1724

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.6905

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.286%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4826

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.464

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.453

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.500

Related Tasks

Related computation task IDs (5)

aaadoahs aaadwizh aaaemaro aaaetelu aaafxdxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982069

Reference Citation

The crystal structure and related material properties of YTmIr2 were obtained from the Materials Project database (MP-ID: mp-982069, 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_YTmIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79017997
_cell_length_b   4.79020250
_cell_length_c   4.79115274
_cell_angle_alpha   59.99270950
_cell_angle_beta   59.99296758
_cell_angle_gamma   60.01366914
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTmIr2
_chemical_formula_sum   'Y1 Tm1 Ir2'
_cell_volume   77.73713611
_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
  Y  Y0  1  0.74999680  0.75000145  0.75000147  1.0
  Tm  Tm1  1  0.24999828  0.25000150  0.25000076  1.0
  Ir  Ir2  1  0.99999816  0.00000175  0.00000080  1.0
  Ir  Ir3  1  0.50000576  0.49999231  0.49999497  1.0

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