Nd3(GeRu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-630836 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

Nd3(GeRu)2

MP-ID

mp-630836

Elements

Sites

Density

8.3386

g/cm³

Volume

621.43

Å³

Cell a

5.7175

Cell b

7.9421

Cell c

13.6853

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

Point Group

mmm

Crystal System

Orthorhombic

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
12.94	6.8426	7.2	(0,0,2)
15.50	5.7175	13.2	(1,0,0)
19.13	4.6402	4.5	(1,1,0)
19.13	4.6401	4.5	(1,-1,0)
20.21	4.3945	1.4	(1,1,1)
20.21	4.3944	1.4	(1,-1,1)
20.21	4.3944	1.4	(1,1,-1)
20.21	4.3944	1.4	(1,-1,-1)
22.39	3.9710	10.2	(0,2,0)
23.16	3.8404	6.5	(1,1,2)
23.16	3.8404	6.5	(1,-1,2)
23.16	3.8404	13.0	(1,1,-2)
23.32	3.8137	5.1	(0,2,1)
23.32	3.8137	5.1	(0,2,-1)
25.94	3.4346	25.6	(0,2,2)
25.94	3.4346	25.6	(0,2,-2)
26.04	3.4213	3.5	(0,0,4)
27.34	3.2616	8.7	(1,2,0)
27.34	3.2615	8.7	(1,-2,0)
27.42	3.2530	4.4	(1,1,3)
27.42	3.2530	4.4	(1,-1,3)
27.42	3.2530	4.4	(1,-1,-3)
27.42	3.2530	4.4	(1,1,-3)
28.13	3.1727	1.8	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.68099

eV/atom

Energy/atom

-24.51628

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5163

eV/atom

Volume/atom

22.19

Å³

c/a Ratio

2.3936

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

Nd · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.4595

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.055%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4829

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.151

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.429

Related Tasks

Related computation task IDs (3)

aaadokfi aaadvrnf aaagacrf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-630836

Reference Citation

The crystal structure and related material properties of Nd3(GeRu)2 were obtained from the Materials Project database (MP-ID: mp-630836, 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_Nd3(GeRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71747511
_cell_length_b   7.94208513
_cell_length_c   13.68525585
_cell_angle_alpha   89.99961394
_cell_angle_beta   89.99935162
_cell_angle_gamma   89.99970025
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3(GeRu)2
_chemical_formula_sum   'Nd12 Ge8 Ru8'
_cell_volume   621.42932218
_cell_formula_units_Z   4
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  0.84865919  0.90324816  0.59854656  1.0
  Nd  Nd1  1  0.15137635  0.40331294  0.90146058  1.0
  Nd  Nd2  1  0.84863790  0.59669011  0.09854538  1.0
  Nd  Nd3  1  0.62830338  0.26378226  0.74998056  1.0
  Nd  Nd4  1  0.62832462  0.23624506  0.25002076  1.0
  Nd  Nd5  1  0.84866441  0.59671691  0.40144752  1.0
  Nd  Nd6  1  0.37169259  0.73621540  0.25001914  1.0
  Nd  Nd7  1  0.15134235  0.09672548  0.09854198  1.0
  Nd  Nd8  1  0.15132071  0.09674536  0.40144890  1.0
  Nd  Nd9  1  0.37166997  0.76374692  0.74998064  1.0
  Nd  Nd10  1  0.15135772  0.40329588  0.59855331  1.0
  Nd  Nd11  1  0.84862687  0.90327195  0.90146435  1.0
  Ge  Ge12  1  0.38722932  0.75003825  0.50001925  1.0
  Ge  Ge13  1  0.38729544  0.75003757  -0.00001938  1.0
  Ge  Ge14  1  0.13688900  0.11183428  0.75001250  1.0
  Ge  Ge15  1  0.61276698  0.24996297  0.50000102  1.0
  Ge  Ge16  1  0.13686067  0.38815775  0.24998774  1.0
  Ge  Ge17  1  0.86309902  0.88816448  0.24998900  1.0
  Ge  Ge18  1  0.86315953  0.61185014  0.75001207  1.0
  Ge  Ge19  1  0.61269745  0.24996388  0.00000236  1.0
  Ru  Ru20  1  0.35248010  0.02966936  0.91023525  1.0
  Ru  Ru21  1  0.35245469  0.47034421  0.08978848  1.0
  Ru  Ru22  1  0.64755660  0.97032769  0.08978256  1.0
  Ru  Ru23  1  0.64752071  0.52965846  0.91022555  1.0
  Ru  Ru24  1  0.64761651  0.97030574  0.41019325  1.0
  Ru  Ru25  1  0.64757771  0.52968136  0.58979173  1.0
  Ru  Ru26  1  0.35239957  0.47031826  0.41018721  1.0
  Ru  Ru27  1  0.35242064  0.02968918  0.58978173  1.0

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