LiNd7PaRh6

High-Entropy Materials HEA

MP-ID: mp-3296598 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

LiNd7PaRh6

MP-ID

mp-3296598

Elements

Sites

Density

8.3688

g/cm³

Volume

370.07

Å³

Cell a

7.6550

Cell b

7.6550

Cell c

7.6550

α Angle

67.85

β Angle

67.85

γ Angle

67.85

Space Group

Point Group

Crystal System

Trigonal

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
12.98	6.8188	14.8	(1,0,0)
15.14	5.8536	12.6	(1,1,1)
15.66	5.6582	21.9	(1,1,0)
20.79	4.2721	13.7	(1,0,-1)
23.56	3.7757	8.1	(2,1,1)
25.82	3.4508	34.5	(2,1,0)
26.14	3.4094	8.1	(2,0,0)
28.12	3.1729	23.6	(2,2,1)
30.54	2.9268	18.9	(2,2,2)
31.63	2.8291	1.7	(2,2,0)
31.63	2.8291	3.3	(2,0,2)
32.42	2.7619	43.6	(2,0,-1)
33.63	2.6648	48.8	(2,1,-1)
33.63	2.6648	2.4	(1,-2,-1)
35.23	2.5472	1.2	(3,1,1)
36.43	2.4665	25.2	(1,1,-2)
36.43	2.4665	50.4	(2,-1,-1)
37.24	2.4145	100.0	(3,2,1)
37.87	2.3759	1.0	(3,2,2)
38.15	2.3588	13.3	(3,1,0)
38.15	2.3588	6.6	(3,0,1)
39.65	2.2729	9.4	(2,2,-1)
41.26	2.1878	3.7	(3,2,0)
41.26	2.1878	6.2	(3,0,2)

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Energy Properties

Formation Energy/atom

-0.68085

eV/atom

Energy/atom

-29.34659

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.3466

eV/atom

Volume/atom

24.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2587

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.467

Element Family

Lanthanide

Solute Fraction

0.533

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0833

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0062

J/mol·K

Ω Parameter

0.4171

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.971%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5567

smaller = more stable mixing

VEC

5.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.696

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7814

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoqg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296598

Reference Citation

The crystal structure and related material properties of LiNd7PaRh6 were obtained from the Materials Project database (MP-ID: mp-3296598, 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_LiNd7PaRh6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65497031
_cell_length_b   7.65496996
_cell_length_c   7.65497049
_cell_angle_alpha   67.84587843
_cell_angle_beta   67.84587556
_cell_angle_gamma   67.84586456
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNd7PaRh6
_chemical_formula_sum   'Li1 Nd7 Pa1 Rh6'
_cell_volume   370.07409267
_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
  Li  Li0  1  0.99688604  0.99688604  0.99688604  1.0
  Nd  Nd1  1  0.18608815  0.18608815  0.18608815  1.0
  Nd  Nd2  1  0.13972588  0.37603910  0.68416734  1.0
  Nd  Nd3  1  0.68416734  0.13972588  0.37603910  1.0
  Nd  Nd4  1  0.37603910  0.68416734  0.13972588  1.0
  Nd  Nd5  1  0.86166844  0.61445995  0.32597830  1.0
  Nd  Nd6  1  0.32597830  0.86166844  0.61445995  1.0
  Nd  Nd7  1  0.61445995  0.32597830  0.86166844  1.0
  Pa  Pa8  1  0.81792754  0.81792754  0.81792754  1.0
  Rh  Rh9  1  0.94087025  0.15995486  0.58829420  1.0
  Rh  Rh10  1  0.58829420  0.94087025  0.15995486  1.0
  Rh  Rh11  1  0.15995486  0.58829420  0.94087025  1.0
  Rh  Rh12  1  0.03988496  0.80356306  0.46449293  1.0
  Rh  Rh13  1  0.46449293  0.03988496  0.80356306  1.0
  Rh  Rh14  1  0.80356306  0.46449293  0.03988496  1.0

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