Tb2DyNi2Rh7

High-Entropy Materials HEA

MP-ID: mp-3294828 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Tb2DyNi2Rh7

MP-ID

mp-3294828

Elements

Sites

Density

11.0793

g/cm³

Volume

197.55

Å³

Cell a

5.2129

Cell b

5.2129

Cell c

8.9176

α Angle

73.01

β Angle

73.01

γ Angle

60.00

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
10.54	8.3944	2.2	(0,0,1)
21.17	4.1972	1.4	(0,0,2)
31.81	2.8135	20.8	(0,1,-2)
31.81	2.8135	41.5	(1,1,3)
34.41	2.6065	17.1	(1,-1,0)
34.41	2.6064	34.1	(2,1,1)
34.74	2.5822	44.6	(1,0,3)
34.74	2.5822	22.3	(1,1,-2)
36.08	2.4892	2.8	(1,-1,1)
36.08	2.4892	1.4	(2,1,2)
40.11	2.2482	49.9	(2,0,1)
40.11	2.2482	24.9	(2,2,1)
40.60	2.2218	10.1	(0,2,0)
40.60	2.2218	20.2	(2,0,0)
40.75	2.2142	25.0	(1,-1,2)
40.75	2.2142	100.0	(1,2,-1)
40.75	2.2142	25.0	(2,1,-1)
41.04	2.1993	1.1	(1,1,4)
42.55	2.1248	9.9	(2,0,2)
42.55	2.1248	4.9	(2,2,0)
43.10	2.0986	26.1	(0,0,4)
43.96	2.0599	26.7	(2,0,-1)
43.96	2.0598	13.3	(2,2,3)
44.37	2.0418	14.8	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.60796

eV/atom

Energy/atom

-24.55393

eV/atom

Energy above Hull

0.0019

eV/atom

Uncorrected Energy

-24.5539

eV/atom

Volume/atom

16.46

Å³

c/a Ratio

1.7107

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Rh · 0.583

Element Family

4d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

3.7152

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.367%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4778

smaller = more stable mixing

VEC

9.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.018

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294828

Reference Citation

The crystal structure and related material properties of Tb2DyNi2Rh7 were obtained from the Materials Project database (MP-ID: mp-3294828, 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_Tb2DyNi2Rh7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21288872
_cell_length_b   5.21288926
_cell_length_c   8.91764115
_cell_angle_alpha   73.00552142
_cell_angle_beta   73.00551608
_cell_angle_gamma   60.00001564
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2DyNi2Rh7
_chemical_formula_sum   'Tb2 Dy1 Ni2 Rh7'
_cell_volume   197.55054780
_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  0.13937040  0.13937040  0.58188881  1.0
  Tb  Tb1  1  0.99996163  0.99996163  0.00011412  1.0
  Dy  Dy2  1  0.86085267  0.86085267  0.41744198  1.0
  Ni  Ni3  1  0.33325800  0.33325800  0.00022501  1.0
  Ni  Ni4  1  0.66663704  0.66663704  0.00008988  1.0
  Rh  Rh5  1  0.07793452  0.58019513  0.76167522  1.0
  Rh  Rh6  1  0.58019513  0.58019513  0.76167522  1.0
  Rh  Rh7  1  0.58019513  0.07793452  0.76167522  1.0
  Rh  Rh8  1  0.92196712  0.41978550  0.23846188  1.0
  Rh  Rh9  1  0.41978550  0.41978550  0.23846188  1.0
  Rh  Rh10  1  0.41978550  0.92196712  0.23846188  1.0
  Rh  Rh11  1  0.50005637  0.50005637  0.49982988  1.0

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