Y8Tm2Ir5Os

High-Entropy Materials HEA

MP-ID: mp-3293796 · Space group: P4cc (#103)

Materials Project API

Basic Information

Formula

Y8Tm2Ir5Os

MP-ID

mp-3293796

Elements

Sites

Density

9.7690

g/cm³

Volume

748.06

Å³

Cell a

10.8167

Cell b

10.8167

Cell c

6.3936

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4cc

Point Group

4mm

Crystal System

Tetragonal

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
11.57	7.6486	1.7	(1,1,0)
16.39	5.4083	29.0	(2,0,0)
23.06	3.8577	93.1	(2,1,1)
23.26	3.8243	29.2	(2,2,0)
26.05	3.4205	9.9	(3,1,0)
27.91	3.1968	5.4	(0,0,2)
29.62	3.0160	35.0	(3,1,1)
32.54	2.7520	30.1	(2,0,2)
32.98	2.7159	49.6	(3,2,1)
33.60	2.6670	69.5	(2,1,2)
35.20	2.5495	16.0	(3,3,0)
36.64	2.4527	3.4	(2,2,2)
37.04	2.4271	65.6	(4,1,1)
37.17	2.4187	100.0	(4,2,0)
37.60	2.3920	30.5	(3,0,2)
38.55	2.3356	86.2	(3,1,2)
39.85	2.2622	12.1	(4,2,1)
41.27	2.1876	24.5	(3,2,2)
42.62	2.1213	3.1	(5,1,0)
43.85	2.0646	39.3	(4,0,2)
44.20	2.0492	3.9	(4,3,1)
44.69	2.0280	6.7	(4,1,2)
45.51	1.9933	4.6	(3,3,2)
46.57	1.9503	44.6	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.80374

eV/atom

Energy/atom

-35.02455

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.0246

eV/atom

Volume/atom

23.38

Å³

c/a Ratio

0.5911

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

Y · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1433

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5052

J/mol·K

Ω Parameter

0.5103

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.873%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4716

smaller = more stable mixing

VEC

6.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.777

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8247

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkmm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293796

Reference Citation

The crystal structure and related material properties of Y8Tm2Ir5Os were obtained from the Materials Project database (MP-ID: mp-3293796, 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_Y8Tm2Ir5Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.81668232
_cell_length_b   10.81668232
_cell_length_c   6.39361641
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y8Tm2Ir5Os
_chemical_formula_sum   'Y16 Tm4 Ir10 Os2'
_cell_volume   748.05706021
_cell_formula_units_Z   2
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  0.29341570  0.08600914  0.38334640  1.0
  Y  Y1  1  0.29341570  0.91399086  0.88334640  1.0
  Y  Y2  1  0.70658430  0.08600914  0.88334640  1.0
  Y  Y3  1  0.70658430  0.91399086  0.38334640  1.0
  Y  Y4  1  0.58600914  0.79341570  0.88334640  1.0
  Y  Y5  1  0.58600914  0.20658430  0.38334640  1.0
  Y  Y6  1  0.41399086  0.79341570  0.38334640  1.0
  Y  Y7  1  0.41399086  0.20658430  0.88334640  1.0
  Y  Y8  1  0.20999413  0.41223714  0.61784161  1.0
  Y  Y9  1  0.20999413  0.58776286  0.11784161  1.0
  Y  Y10  1  0.79000587  0.41223714  0.11784161  1.0
  Y  Y11  1  0.79000587  0.58776286  0.61784161  1.0
  Y  Y12  1  0.91223714  0.70999413  0.11784161  1.0
  Y  Y13  1  0.91223714  0.29000587  0.61784161  1.0
  Y  Y14  1  0.08776286  0.70999413  0.61784161  1.0
  Y  Y15  1  0.08776286  0.29000587  0.11784161  1.0
  Tm  Tm16  1  0.00000000  0.00000000  0.49681671  1.0
  Tm  Tm17  1  0.00000000  0.00000000  0.99681671  1.0
  Tm  Tm18  1  0.50000000  0.50000000  0.99681671  1.0
  Tm  Tm19  1  0.50000000  0.50000000  0.49681671  1.0
  Ir  Ir20  1  0.85136594  0.15186345  0.24845855  1.0
  Ir  Ir21  1  0.85136594  0.84813655  0.74845855  1.0
  Ir  Ir22  1  0.14863406  0.15186345  0.74845855  1.0
  Ir  Ir23  1  0.14863406  0.84813655  0.24845855  1.0
  Ir  Ir24  1  0.65186345  0.35136594  0.74845855  1.0
  Ir  Ir25  1  0.65186345  0.64863406  0.24845855  1.0
  Ir  Ir26  1  0.34813655  0.35136594  0.24845855  1.0
  Ir  Ir27  1  0.34813655  0.64863406  0.74845855  1.0
  Ir  Ir28  1  0.00000000  0.50000000  0.87390391  1.0
  Ir  Ir29  1  0.00000000  0.50000000  0.37390391  1.0
  Os  Os30  1  0.50000000  0.00000000  0.13387847  1.0
  Os  Os31  1  0.50000000  0.00000000  0.63387847  1.0

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