LuNbRh6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200773 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LuNbRh6

MP-ID

mp-3200773

Elements

Sites

Density

12.2319

g/cm³

Volume

120.18

Å³

Cell a

5.5393

Cell b

5.5393

Cell c

5.5393

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
19.63	4.5228	2.1	(0,0,1)
19.63	4.5228	6.3	(1,0,0)
22.70	3.9169	2.4	(1,1,0)
32.32	2.7697	1.0	(1,1,2)
32.32	2.7697	1.0	(1,-1,0)
38.10	2.3620	1.3	(1,0,2)
38.10	2.3620	3.8	(2,2,1)
39.86	2.2614	100.0	(2,0,0)
39.86	2.2614	100.0	(2,2,2)
46.36	1.9584	64.6	(2,0,2)
46.36	1.9584	32.3	(2,2,0)
50.80	1.7972	1.2	(1,-2,0)
67.65	1.3848	10.2	(2,2,4)
67.65	1.3848	30.7	(2,0,-2)
67.65	1.3848	20.5	(4,2,2)
81.50	1.1810	6.1	(0,2,4)
81.50	1.1810	6.1	(2,0,4)
81.50	1.1810	36.4	(2,2,-2)
81.50	1.1810	12.1	(4,2,0)
81.50	1.1810	12.1	(2,4,0)
85.97	1.1307	5.4	(0,0,4)
85.97	1.1307	10.8	(4,0,0)
85.97	1.1307	5.4	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.59954

eV/atom

Energy/atom

-26.55345

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.5535

eV/atom

Volume/atom

15.02

Å³

c/a Ratio

1.0000

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 · 0.750

Element Family

4d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.9372

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.652%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3751

smaller = more stable mixing

VEC

7.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.763

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.750

Related Tasks

Related computation task IDs (1)

aaahacwr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200773

Reference Citation

The crystal structure and related material properties of LuNbRh6 were obtained from the Materials Project database (MP-ID: mp-3200773, 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_LuNbRh6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53929432
_cell_length_b   5.53929396
_cell_length_c   5.53929571
_cell_angle_alpha   60.00000114
_cell_angle_beta   60.00000327
_cell_angle_gamma   60.00000675
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuNbRh6
_chemical_formula_sum   'Lu1 Nb1 Rh6'
_cell_volume   120.18449505
_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
  Lu  Lu0  1  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb1  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh2  1  0.50000100  0.00000000  0.00000000  1.0
  Rh  Rh3  1  0.00000000  0.50000100  0.00000000  1.0
  Rh  Rh4  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh5  1  0.00000000  0.00000000  0.50000100  1.0
  Rh  Rh6  1  0.50000000  0.00000000  0.50000000  1.0
  Rh  Rh7  1  0.00000000  0.50000000  0.50000000  1.0

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