Tb9YIrRu3

High-Entropy Materials HEA

MP-ID: mp-3296589 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb9YIrRu3

MP-ID

mp-3296589

Elements

Sites

Density

9.1976

g/cm³

Volume

363.73

Å³

Cell a

6.4038

Cell b

7.2485

Cell c

8.5140

α Angle

96.82

β Angle

111.87

γ Angle

90.03

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
11.29	7.8360	2.2	(0,0,1)
12.31	7.1887	3.9	(0,1,0)
14.92	5.9359	19.4	(1,0,0)
14.96	5.9201	10.4	(1,0,-1)
15.62	5.6717	1.3	(0,1,-1)
17.78	4.9883	2.6	(0,1,1)
18.92	4.6903	5.0	(1,-1,0)
18.95	4.6825	6.1	(1,1,-1)
19.85	4.4718	43.1	(1,1,0)
19.88	4.4650	23.6	(1,-1,-1)
21.92	4.0555	4.0	(1,0,1)
22.00	4.0404	3.8	(1,0,-2)
22.70	3.9180	3.1	(0,0,2)
24.10	3.6929	3.0	(1,-1,1)
24.17	3.6816	4.2	(1,1,-2)
24.77	3.5943	8.1	(0,2,0)
26.28	3.3907	5.3	(1,1,1)
26.35	3.3819	3.5	(1,-1,-2)
27.28	3.2687	1.4	(0,1,2)
27.86	3.2019	4.7	(2,0,-1)
28.40	3.1429	38.3	(1,-2,0)
28.42	3.1406	45.0	(1,2,-1)
28.62	3.1191	25.1	(0,2,1)
29.67	3.0105	7.1	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.46003

eV/atom

Energy/atom

-31.17320

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1732

eV/atom

Volume/atom

25.98

Å³

c/a Ratio

1.3295

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0264

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.643

Element Family

Lanthanide

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

4.0534

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.339%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4924

smaller = more stable mixing

VEC

8.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.924

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfopx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296589

Reference Citation

The crystal structure and related material properties of Tb9YIrRu3 were obtained from the Materials Project database (MP-ID: mp-3296589, 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_Tb9YIrRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40379095
_cell_length_b   7.24846932
_cell_length_c   8.51399855
_cell_angle_alpha   96.82088379
_cell_angle_beta   111.87160928
_cell_angle_gamma   90.02719526
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb9YIrRu3
_chemical_formula_sum   'Tb9 Y1 Ir1 Ru3'
_cell_volume   363.72909486
_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  0.79384888  0.58744603  0.81366202  1.0
  Tb  Tb1  1  0.01902798  0.08798881  0.81200686  1.0
  Tb  Tb2  1  0.20407651  0.41450847  0.18564449  1.0
  Tb  Tb3  1  0.64774100  0.81361050  0.43503103  1.0
  Tb  Tb4  1  0.21212152  0.68561860  0.56685259  1.0
  Tb  Tb5  1  0.35562788  0.18446828  0.56694854  1.0
  Tb  Tb6  1  0.79006305  0.31572855  0.43407616  1.0
  Tb  Tb7  1  0.42212467  0.74875608  0.99919165  1.0
  Tb  Tb8  1  0.57578792  0.24984424  0.99964480  1.0
  Y  Y9  1  0.97754776  0.91351273  0.18544716  1.0
  Ir  Ir10  1  0.39835056  0.07496213  0.22337629  1.0
  Ru  Ru11  1  0.82546194  0.57319806  0.22155273  1.0
  Ru  Ru12  1  0.60772567  0.92587695  0.77839116  1.0
  Ru  Ru13  1  0.17049468  0.42447856  0.77817553  1.0

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