Tb2Y8Ir3Ru

High-Entropy Materials HEA

MP-ID: mp-3293873 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb2Y8Ir3Ru

MP-ID

mp-3293873

Elements

Sites

Density

7.6945

g/cm³

Volume

368.35

Å³

Cell a

6.5102

Cell b

7.2299

Cell c

8.5157

α Angle

96.47

β Angle

112.19

γ Angle

90.06

Space Group

Point Group

Crystal System

Triclinic

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
11.31	7.8259	81.6	(0,0,1)
12.33	7.1758	6.3	(0,1,0)
14.71	6.0212	54.2	(1,0,0)
14.76	6.0007	21.7	(1,0,-1)
15.70	5.6435	3.6	(0,1,-1)
17.76	4.9938	2.9	(0,1,1)
18.78	4.7241	13.5	(1,-1,0)
18.83	4.7122	8.9	(1,1,-1)
19.69	4.5085	82.5	(1,1,0)
19.72	4.5015	76.8	(1,-1,-1)
21.78	4.0808	6.0	(1,0,1)
22.73	3.9129	20.9	(0,0,2)
24.03	3.7030	48.4	(1,-1,1)
24.13	3.6878	47.6	(1,1,-2)
24.55	3.6266	1.6	(0,1,-2)
24.82	3.5879	1.2	(0,2,0)
26.03	3.4237	5.6	(0,2,-1)
26.22	3.3992	1.7	(1,-1,-2)
27.26	3.2715	1.1	(0,1,2)
27.40	3.2551	3.2	(2,0,-1)
28.35	3.1485	27.2	(1,-2,0)
28.38	3.1444	23.8	(1,2,-1)
28.61	3.1202	1.1	(0,2,1)
29.58	3.0199	7.0	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.62079

eV/atom

Energy/atom

-29.72538

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.7254

eV/atom

Volume/atom

26.31

Å³

c/a Ratio

1.3081

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0375

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.5356

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.844%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4554

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.248

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293873

Reference Citation

The crystal structure and related material properties of Tb2Y8Ir3Ru were obtained from the Materials Project database (MP-ID: mp-3293873, 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_Tb2Y8Ir3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51021089
_cell_length_b   7.22990077
_cell_length_c   8.51570698
_cell_angle_alpha   96.47237216
_cell_angle_beta   112.19178502
_cell_angle_gamma   90.05898312
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Y8Ir3Ru
_chemical_formula_sum   'Tb2 Y8 Ir3 Ru1'
_cell_volume   368.34817559
_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
  Tb  Tb0  1  0.42728800  0.75037936  0.00002904  1.0
  Tb  Tb1  1  0.57271225  0.25077485  0.00094311  1.0
  Y  Y2  1  0.97442944  0.91293282  0.18541972  1.0
  Y  Y3  1  0.79065354  0.58443300  0.81613826  1.0
  Y  Y4  1  0.02471066  0.08499229  0.81579597  1.0
  Y  Y5  1  0.20915567  0.41544444  0.18607011  1.0
  Y  Y6  1  0.65265395  0.81853124  0.43807859  1.0
  Y  Y7  1  0.21383938  0.68226595  0.56207010  1.0
  Y  Y8  1  0.34912676  0.18164598  0.56184120  1.0
  Y  Y9  1  0.78753418  0.31960511  0.43667446  1.0
  Ir  Ir10  1  0.60620673  0.92776899  0.78137398  1.0
  Ir  Ir11  1  0.17492323  0.42675320  0.78204133  1.0
  Ir  Ir12  1  0.39160177  0.07253277  0.21857133  1.0
  Ru  Ru13  1  0.82516545  0.57194199  0.21495078  1.0

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