Nd9Th(Ga2Ru3)2

High-Entropy Materials HEA

MP-ID: mp-3292606 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Nd9Th(Ga2Ru3)2

MP-ID

mp-3292606

Elements

Sites

Density

8.5037

g/cm³

Volume

471.69

Å³

Cell a

8.5206

Cell b

8.4670

Cell c

8.4670

α Angle

108.95

β Angle

109.87

γ Angle

109.34

Space Group

Point Group

Crystal System

Monoclinic

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
12.73	6.9565	6.3	(1,0,0)
12.78	6.9291	6.3	(1,-1,0)
12.78	6.9291	6.3	(0,0,1)
12.85	6.8908	1.5	(0,1,-1)
18.03	4.9199	3.8	(1,-1,-1)
18.18	4.8795	4.9	(1,-1,1)
22.11	4.0199	4.1	(2,0,-1)
22.11	4.0199	4.1	(1,1,0)
22.13	4.0169	5.0	(2,-1,-1)
22.13	4.0168	5.0	(0,1,1)
22.19	4.0066	1.3	(2,-1,0)
22.19	4.0066	1.3	(1,0,1)
22.20	4.0041	5.6	(1,0,-2)
22.33	3.9814	2.8	(1,-2,1)
25.61	3.4783	12.4	(2,0,0)
25.63	3.4760	25.8	(2,0,-2)
25.71	3.4645	8.8	(2,-2,0)
25.86	3.4454	7.3	(0,2,-2)
28.67	3.1134	9.5	(2,1,-1)
28.69	3.1111	17.7	(2,-1,-2)
28.71	3.1091	44.3	(2,-2,-1)
28.71	3.1091	44.3	(1,-1,-2)
28.73	3.1070	95.2	(2,1,-2)
28.83	3.0969	38.2	(2,-1,1)

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Energy Properties

Formation Energy/atom

-0.49850

eV/atom

Energy/atom

-27.32629

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3263

eV/atom

Volume/atom

23.58

Å³

c/a Ratio

0.9937

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9060

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.450

Element Family

Lanthanide

Solute Fraction

0.550

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1922

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9119

J/mol·K

Ω Parameter

0.5959

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.726%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4653

smaller = more stable mixing

VEC

4.450

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.485

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8600

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiss

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292606

Reference Citation

The crystal structure and related material properties of Nd9Th(Ga2Ru3)2 were obtained from the Materials Project database (MP-ID: mp-3292606, 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_Nd9Th(Ga2Ru3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52059965
_cell_length_b   8.46700993
_cell_length_c   8.46700984
_cell_angle_alpha   108.94839364
_cell_angle_beta   109.87043180
_cell_angle_gamma   109.33812687
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd9Th(Ga2Ru3)2
_chemical_formula_sum   'Nd9 Th1 Ga4 Ru6'
_cell_volume   471.68865122
_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  0.75000000  0.81236271  0.06236271  1.0
  Nd  Nd1  1  0.43948235  0.25184362  0.68915509  1.0
  Nd  Nd2  1  0.68584502  0.43835147  0.24963079  1.0
  Nd  Nd3  1  0.06051865  0.74967373  0.81236226  1.0
  Nd  Nd4  1  0.81415498  0.06378577  0.75250545  1.0
  Nd  Nd5  1  0.22191355  0.21880637  0.22136996  1.0
  Nd  Nd6  1  0.50369431  0.00002692  0.28293839  1.0
  Nd  Nd7  1  0.27808645  0.49945842  0.99689282  1.0
  Nd  Nd8  1  0.99630669  0.27924609  0.49633461  1.0
  Th  Th9  1  0.25000000  0.69206978  0.44207078  1.0
  Ga  Ga10  1  0.50210581  0.00532722  0.91401981  1.0
  Ga  Ga11  1  0.59271891  0.59113538  0.58987773  1.0
  Ga  Ga12  1  0.90728109  0.49715982  0.99841547  1.0
  Ga  Ga13  1  0.99789519  0.91191500  0.50322340  1.0
  Ru  Ru14  1  0.25000100  0.12194052  0.87194052  1.0
  Ru  Ru15  1  0.75000000  0.37863123  0.62863123  1.0
  Ru  Ru16  1  0.87449719  0.24982696  0.12343153  1.0
  Ru  Ru17  1  0.12859344  0.85682163  0.26128347  1.0
  Ru  Ru18  1  0.62550181  0.74893434  0.37532777  1.0
  Ru  Ru19  1  0.37140556  0.63268903  0.72822819  1.0

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