Tb7Ho3IrRu3

High-Entropy Materials HEA

MP-ID: mp-3295138 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb7Ho3IrRu3

MP-ID

mp-3295138

Elements

Sites

Density

9.6905

g/cm³

Volume

360.31

Å³

Cell a

6.3843

Cell b

7.2211

Cell c

8.5217

α Angle

96.71

β Angle

112.40

γ Angle

89.98

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
11.32	7.8157	10.6	(0,0,1)
12.36	7.1632	4.3	(0,1,0)
14.95	5.9248	10.3	(1,0,-1)
15.03	5.8958	3.9	(1,0,0)
15.69	5.6481	1.9	(0,1,-1)
17.82	4.9769	2.2	(0,1,1)
18.98	4.6754	2.3	(1,1,-1)
19.03	4.6638	1.8	(1,-1,0)
19.89	4.4629	29.5	(1,-1,-1)
19.96	4.4482	25.1	(1,1,0)
21.94	4.0506	1.0	(1,0,-2)
22.10	4.0229	1.2	(1,0,1)
22.76	3.9078	4.3	(0,0,2)
24.16	3.6837	1.3	(1,1,-2)
24.29	3.6641	1.0	(1,-1,1)
24.53	3.6287	1.1	(0,1,-2)
24.86	3.5816	4.6	(0,2,0)
26.31	3.3868	7.0	(1,-1,-2)
26.45	3.3696	4.2	(1,1,1)
27.95	3.1921	4.5	(2,0,-1)
28.50	3.1314	40.3	(1,2,-1)
28.53	3.1287	36.0	(1,-2,0)
28.70	3.1106	29.1	(0,2,1)
29.75	3.0028	7.8	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-0.47438

eV/atom

Energy/atom

-32.32166

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.3217

eV/atom

Volume/atom

25.74

Å³

c/a Ratio

1.3348

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0323

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1953

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9375

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.199%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4819

smaller = more stable mixing

VEC

9.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8622

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmmc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295138

Reference Citation

The crystal structure and related material properties of Tb7Ho3IrRu3 were obtained from the Materials Project database (MP-ID: mp-3295138, 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_Tb7Ho3IrRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38430795
_cell_length_b   7.22105096
_cell_length_c   8.52169159
_cell_angle_alpha   96.71336023
_cell_angle_beta   112.39846392
_cell_angle_gamma   89.98341301
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb7Ho3IrRu3
_chemical_formula_sum   'Tb7 Ho3 Ir1 Ru3'
_cell_volume   360.31333926
_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  0.97899280  0.91570066  0.18463788  1.0
  Tb  Tb1  1  0.79218299  0.58728594  0.81231491  1.0
  Tb  Tb2  1  0.02090218  0.08709031  0.81388707  1.0
  Tb  Tb3  1  0.20953500  0.41235583  0.18555549  1.0
  Tb  Tb4  1  0.64288463  0.81520382  0.43347877  1.0
  Tb  Tb5  1  0.21058336  0.68422972  0.56717417  1.0
  Tb  Tb6  1  0.35695039  0.18598798  0.56733344  1.0
  Ho  Ho7  1  0.78877291  0.31441456  0.43443216  1.0
  Ho  Ho8  1  0.42435897  0.74924247  0.99995262  1.0
  Ho  Ho9  1  0.57618038  0.24942297  0.99985239  1.0
  Ir  Ir10  1  0.82346967  0.57363805  0.22210973  1.0
  Ru  Ru11  1  0.60769225  0.92518033  0.78139438  1.0
  Ru  Ru12  1  0.17110886  0.42575803  0.77759788  1.0
  Ru  Ru13  1  0.39638760  0.07448932  0.22027811  1.0

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