Nd3Th3(Al3Ru)8

High-Entropy Materials HEA

MP-ID: mp-3294390 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Nd3Th3(Al3Ru)8

MP-ID

mp-3294390

Elements

Sites

Density

6.5371

g/cm³

Volume

656.62

Å³

Cell a

8.8895

Cell b

8.8895

Cell c

9.5946

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
9.22	9.5946	11.4	(0,0,0,1)
11.49	7.6986	4.3	(1,0,-1,0)
14.75	6.0046	48.3	(1,0,-1,1)
18.49	4.7973	1.4	(0,0,0,2)
19.98	4.4448	4.6	(2,-1,-1,0)
21.83	4.0715	1.9	(1,0,-1,2)
23.11	3.8493	7.3	(2,0,-2,0)
24.92	3.5725	72.8	(2,0,-2,1)
27.35	3.2604	6.8	(2,-1,-1,2)
29.76	3.0023	100.0	(2,0,-2,2)
30.26	2.9535	17.1	(1,0,-1,3)
30.73	2.9098	24.9	(3,-1,-2,0)
32.15	2.7846	3.5	(3,-1,-2,1)
34.97	2.5662	4.9	(3,-3,0,0)
34.97	2.5662	2.5	(3,0,-3,0)
36.10	2.4879	39.0	(3,-1,-2,2)
36.24	2.4791	36.9	(3,0,-3,1)
36.53	2.4599	68.8	(2,0,-2,3)
37.50	2.3986	36.4	(0,0,0,4)
39.84	2.2628	8.3	(3,-3,0,2)
39.84	2.2628	4.2	(3,0,-3,2)
40.59	2.2224	78.5	(4,-2,-2,0)
41.98	2.1523	5.1	(3,-1,-2,3)
44.51	2.0358	6.6	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.70059

eV/atom

Energy/atom

-18.42813

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.4281

eV/atom

Volume/atom

17.28

Å³

c/a Ratio

1.0793

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9729

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.632

Element Family

PostTransition-Noble

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0192

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4732

J/mol·K

Ω Parameter

0.8312

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.635%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3072

smaller = more stable mixing

VEC

3.974

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.351

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7352

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294390

Reference Citation

The crystal structure and related material properties of Nd3Th3(Al3Ru)8 were obtained from the Materials Project database (MP-ID: mp-3294390, 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_Nd3Th3(Al3Ru)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88953407
_cell_length_b   8.88953473
_cell_length_c   9.59457988
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000119
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Th3(Al3Ru)8
_chemical_formula_sum   'Nd3 Th3 Al24 Ru8'
_cell_volume   656.62077498
_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
  Nd  Nd0  1  0.61616017  0.80808009  0.75000000  1.0
  Nd  Nd1  1  0.19191991  0.80808009  0.75000000  1.0
  Nd  Nd2  1  0.19191991  0.38383983  0.75000000  1.0
  Th  Th3  1  0.39095099  0.19547499  0.25000000  1.0
  Th  Th4  1  0.80452501  0.19547499  0.25000000  1.0
  Th  Th5  1  0.80452501  0.60904901  0.25000000  1.0
  Al  Al6  1  0.43557812  0.87115624  0.25000000  1.0
  Al  Al7  1  0.12884376  0.56442188  0.25000000  1.0
  Al  Al8  1  0.43557812  0.56442188  0.25000000  1.0
  Al  Al9  1  0.56177697  0.12355495  0.75000000  1.0
  Al  Al10  1  0.87644505  0.43822303  0.75000000  1.0
  Al  Al11  1  0.56177697  0.43822303  0.75000000  1.0
  Al  Al12  1  0.16284911  0.83715089  0.42450588  1.0
  Al  Al13  1  0.16284911  0.32569923  0.42450588  1.0
  Al  Al14  1  0.67430077  0.83715089  0.42450588  1.0
  Al  Al15  1  0.83755359  0.16244641  0.57748672  1.0
  Al  Al16  1  0.83755359  0.67510618  0.57748672  1.0
  Al  Al17  1  0.32489382  0.16244641  0.57748672  1.0
  Al  Al18  1  0.83755359  0.16244641  0.92251328  1.0
  Al  Al19  1  0.83755359  0.67510618  0.92251328  1.0
  Al  Al20  1  0.32489382  0.16244641  0.92251328  1.0
  Al  Al21  1  0.16284911  0.83715089  0.07549412  1.0
  Al  Al22  1  0.16284911  0.32569923  0.07549412  1.0
  Al  Al23  1  0.67430077  0.83715089  0.07549412  1.0
  Al  Al24  1  0.33333300  0.66666700  0.50648011  1.0
  Al  Al25  1  0.66666700  0.33333300  0.49541162  1.0
  Al  Al26  1  0.66666700  0.33333300  0.00458838  1.0
  Al  Al27  1  0.33333300  0.66666700  0.99351989  1.0
  Al  Al28  1  0.00000000  0.00000000  0.25000000  1.0
  Al  Al29  1  0.00000000  0.00000000  0.75000000  1.0
  Ru  Ru30  1  0.00000000  0.00000000  0.50061989  1.0
  Ru  Ru31  1  0.00000000  0.00000000  0.99938011  1.0
  Ru  Ru32  1  0.50060251  0.00120502  0.49643358  1.0
  Ru  Ru33  1  0.99879498  0.49939749  0.49643358  1.0
  Ru  Ru34  1  0.50060251  0.49939749  0.49643358  1.0
  Ru  Ru35  1  0.50060251  0.00120502  0.00356642  1.0
  Ru  Ru36  1  0.99879498  0.49939749  0.00356642  1.0
  Ru  Ru37  1  0.50060251  0.49939749  0.00356642  1.0

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