Tb4LuIrRu

High-Entropy Materials HEA

MP-ID: mp-3292972 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Tb4LuIrRu

MP-ID

mp-3292972

Elements

Sites

Density

10.2520

g/cm³

Volume

357.62

Å³

Cell a

6.4315

Cell b

7.1691

Cell c

8.4889

α Angle

96.39

β Angle

113.02

γ Angle

89.87

Space Group

P-1

Point Group

-1

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
11.41	7.7562	19.9	(0,0,1)
12.44	7.1173	13.7	(0,1,0)
14.84	5.9685	27.1	(1,0,-1)
14.98	5.9131	1.1	(1,0,0)
15.86	5.5888	3.6	(0,1,-1)
18.95	4.6824	2.4	(1,1,-1)
19.86	4.4715	43.4	(1,-1,-1)
19.95	4.4505	35.3	(1,1,0)
21.91	4.0559	3.5	(1,0,-2)
22.20	4.0040	4.2	(1,0,1)
22.93	3.8781	5.1	(0,0,2)
24.21	3.6766	4.5	(1,1,-2)
24.48	3.6365	2.9	(1,-1,1)
24.79	3.5913	2.0	(0,1,-2)
25.02	3.5586	1.3	(0,2,0)
26.30	3.3888	4.1	(1,-1,-2)
26.53	3.3594	1.2	(1,1,1)
27.48	3.2457	2.8	(0,1,2)
27.74	3.2154	2.2	(2,0,-1)
28.60	3.1215	46.6	(1,2,-1)
28.69	3.1118	37.7	(1,-2,0)
28.83	3.0967	24.1	(0,2,1)
29.83	2.9956	4.1	(1,-2,-1)
29.88	2.9900	29.0	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.57786

eV/atom

Energy/atom

-34.97351

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.9735

eV/atom

Volume/atom

25.54

Å³

c/a Ratio

1.3199

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Tb · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4850

smaller = more stable mixing

VEC

7.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjgu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292972

Reference Citation

The crystal structure and related material properties of Tb4LuIrRu were obtained from the Materials Project database (MP-ID: mp-3292972, 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_Tb4LuIrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43145104
_cell_length_b   7.16910002
_cell_length_c   8.48886465
_cell_angle_alpha   96.39142667
_cell_angle_beta   113.02362844
_cell_angle_gamma   89.87225066
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4LuIrRu
_chemical_formula_sum   'Tb8 Lu2 Ir2 Ru2'
_cell_volume   357.62023494
_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
  Tb  Tb0  1  0.52790048  0.08146791  0.81810428  1.0
  Tb  Tb1  1  0.47209952  0.91853209  0.18189572  1.0
  Tb  Tb2  1  0.71104909  0.41395597  0.18288548  1.0
  Tb  Tb3  1  0.28895091  0.58604403  0.81711452  1.0
  Tb  Tb4  1  0.28646492  0.31469952  0.43607460  1.0
  Tb  Tb5  1  0.71353508  0.68530048  0.56392540  1.0
  Tb  Tb6  1  0.85393242  0.18367876  0.56635433  1.0
  Tb  Tb7  1  0.14606758  0.81632124  0.43364567  1.0
  Lu  Lu8  1  0.07066466  0.25028624  0.99925684  1.0
  Lu  Lu9  1  0.92933534  0.74971376  0.00074316  1.0
  Ir  Ir10  1  0.32110208  0.57096659  0.21604907  1.0
  Ir  Ir11  1  0.67889792  0.42903341  0.78395093  1.0
  Ru  Ru12  1  0.10775281  0.92881612  0.78643521  1.0
  Ru  Ru13  1  0.89224719  0.07118388  0.21356479  1.0

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