Tb4Tm6Ir3Ru

High-Entropy Materials HEA

MP-ID: mp-3292939 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb4Tm6Ir3Ru

MP-ID

mp-3292939

Elements

Sites

Density

10.9570

g/cm³

Volume

352.66

Å³

Cell a

6.4144

Cell b

7.1433

Cell c

8.3757

α Angle

96.75

β Angle

112.11

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
11.50	7.6968	8.7	(0,0,1)
12.49	7.0854	3.9	(0,1,0)
14.93	5.9355	21.9	(1,0,0)
15.00	5.9061	6.2	(1,0,-1)
15.89	5.5779	2.2	(0,1,-1)
18.06	4.9113	1.8	(0,1,1)
19.03	4.6630	4.3	(1,-1,0)
19.08	4.6503	2.1	(1,1,-1)
19.98	4.4448	53.6	(1,1,0)
20.04	4.4311	48.6	(1,-1,-1)
22.26	3.9932	1.8	(1,0,-2)
23.11	3.8484	11.7	(0,0,2)
24.35	3.6562	7.2	(1,-1,1)
24.48	3.6363	6.6	(1,1,-2)
24.89	3.5778	1.1	(0,1,-2)
25.14	3.5427	1.1	(0,2,0)
26.32	3.3857	1.4	(0,2,-1)
26.56	3.3567	3.3	(1,1,1)
26.69	3.3401	2.3	(1,-1,-2)
28.71	3.1094	39.4	(1,-2,0)
28.74	3.1060	36.5	(1,2,-1)
29.05	3.0733	18.7	(0,2,1)
30.00	2.9789	6.3	(1,2,0)
30.04	2.9744	16.5	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-0.68921

eV/atom

Energy/atom

-37.69883

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.6988

eV/atom

Volume/atom

25.19

Å³

c/a Ratio

1.3058

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0385

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3065

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.903%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4605

smaller = more stable mixing

VEC

10.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjfn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292939

Reference Citation

The crystal structure and related material properties of Tb4Tm6Ir3Ru were obtained from the Materials Project database (MP-ID: mp-3292939, 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_Tb4Tm6Ir3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41435047
_cell_length_b   7.14329886
_cell_length_c   8.37570473
_cell_angle_alpha   96.74687409
_cell_angle_beta   112.11260522
_cell_angle_gamma   90.03099548
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4Tm6Ir3Ru
_chemical_formula_sum   'Tb4 Tm6 Ir3 Ru1'
_cell_volume   352.66325049
_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  0.97264167  0.91550277  0.18944066  1.0
  Tb  Tb1  1  0.78473911  0.58180743  0.81278463  1.0
  Tb  Tb2  1  0.02588283  0.08208462  0.81138960  1.0
  Tb  Tb3  1  0.21476206  0.41803535  0.18924749  1.0
  Tm  Tm4  1  0.64719165  0.81556614  0.43741067  1.0
  Tm  Tm5  1  0.20917150  0.68427675  0.56260143  1.0
  Tm  Tm6  1  0.35366034  0.18410148  0.56209290  1.0
  Tm  Tm7  1  0.79163912  0.31743859  0.43589052  1.0
  Tm  Tm8  1  0.42702928  0.75081870  0.99999036  1.0
  Tm  Tm9  1  0.57286987  0.25073709  0.00108821  1.0
  Ir  Ir10  1  0.59874813  0.92808472  0.77785591  1.0
  Ir  Ir11  1  0.17849835  0.42713278  0.77971833  1.0
  Ir  Ir12  1  0.39880847  0.07227370  0.22211685  1.0
  Ru  Ru13  1  0.82435762  0.57214189  0.21837344  1.0

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