NdGeRu2C

High-Entropy Materials HEA

MP-ID: mp-3251083 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NdGeRu2C

MP-ID

mp-3251083

Elements

Sites

Density

8.8475

g/cm³

Volume

161.80

Å³

Cell a

5.8978

Cell b

5.8978

Cell c

7.3004

α Angle

90.00

β Angle

90.00

γ Angle

140.42

Space Group

Cmcm

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
15.97	5.5495	4.3	(1,-1,0)
23.68	3.7578	1.5	(1,0,0)
24.39	3.6502	3.0	(0,0,2)
26.68	3.3411	3.6	(1,0,1)
29.29	3.0496	14.2	(1,-1,2)
33.00	2.7140	63.7	(2,-1,0)
34.25	2.6183	100.0	(1,0,2)
34.58	2.5937	46.5	(2,-2,1)
35.28	2.5439	60.1	(2,-1,1)
40.48	2.2286	29.3	(1,-1,3)
40.85	2.2090	20.4	(2,-2,2)
41.46	2.1780	7.1	(2,-1,2)
44.35	2.0426	30.2	(1,0,3)
45.42	1.9968	37.9	(1,1,0)
49.26	1.8498	2.1	(3,-3,0)
49.97	1.8251	9.4	(0,0,4)
50.36	1.8118	17.6	(2,-1,3)
50.93	1.7932	2.9	(3,-3,1)
53.48	1.7132	6.4	(3,-2,2)
54.96	1.6706	5.1	(2,0,2)
55.71	1.6500	14.2	(3,-3,2)
56.01	1.6417	7.0	(1,0,4)
58.32	1.5822	20.4	(3,-1,1)
60.74	1.5248	2.0	(2,-2,4)

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Energy Properties

Formation Energy/atom

-0.54375

eV/atom

Energy/atom

-21.36101

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3610

eV/atom

Volume/atom

16.18

Å³

c/a Ratio

1.2378

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

Ru · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.6632

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.191%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4733

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.565

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczhr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251083

Reference Citation

The crystal structure and related material properties of NdGeRu2C were obtained from the Materials Project database (MP-ID: mp-3251083, 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_NdGeRu2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89779578
_cell_length_b   5.89779583
_cell_length_c   7.30034712
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.42013543
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdGeRu2C
_chemical_formula_sum   'Nd2 Ge2 Ru4 C2'
_cell_volume   161.79564324
_cell_formula_units_Z   2
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  0.54920546  0.45079454  0.25000000  1.0
  Nd  Nd1  1  0.45079454  0.54920546  0.75000000  1.0
  Ge  Ge2  1  0.26933068  0.73066932  0.25000000  1.0
  Ge  Ge3  1  0.73066932  0.26933068  0.75000000  1.0
  Ru  Ru4  1  0.83732041  0.16267959  0.05848838  1.0
  Ru  Ru5  1  0.16267959  0.83732041  0.94151162  1.0
  Ru  Ru6  1  0.16267959  0.83732041  0.55848838  1.0
  Ru  Ru7  1  0.83732041  0.16267959  0.44151162  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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