NdNiGe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079171 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NdNiGe3

MP-ID

mp-1079171

Elements

Sites

Density

7.4860

g/cm³

Volume

186.71

Å³

Cell a

11.0492

Cell b

11.0492

Cell c

4.1706

α Angle

90.00

β Angle

90.00

γ Angle

158.49

Space Group

Cmmm

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
8.15	10.8551	1.5	(1,-1,0)
16.33	5.4276	5.1	(2,-2,0)
24.85	3.5831	5.7	(2,-1,0)
26.96	3.3070	3.1	(2,-2,1)
29.88	2.9903	4.3	(3,-2,0)
32.77	2.7331	24.6	(3,-3,1)
32.96	2.7178	100.0	(2,-1,1)
33.01	2.7138	11.1	(4,-4,0)
36.24	2.4787	8.3	(4,-3,0)
36.99	2.4302	11.0	(3,-2,1)
39.62	2.2746	4.6	(4,-4,1)
41.60	2.1710	1.5	(5,-5,0)
42.42	2.1308	7.2	(4,-3,1)
43.39	2.0853	25.9	(0,0,2)
43.46	2.0822	21.0	(5,-4,0)
43.91	2.0621	25.0	(1,1,0)
47.20	1.9257	5.2	(5,-5,1)
48.89	1.8629	7.4	(5,-4,1)
50.65	1.8023	1.7	(2,-1,2)
51.32	1.7803	2.2	(6,-5,0)
52.28	1.7498	1.1	(3,-1,1)
53.58	1.7105	1.6	(3,-2,2)
55.35	1.6598	6.8	(6,-6,1)
55.58	1.6535	5.0	(4,-4,2)

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Energy Properties

Formation Energy/atom

-0.59756

eV/atom

Energy/atom

-5.48103

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.2328

eV/atom

Volume/atom

18.67

Å³

c/a Ratio

0.3775

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Ge · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.4529

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.619%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3402

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.233

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.600

Related Tasks

Related computation task IDs (5)

aaadnesx aaadrmlj aaaekvix aaaeubsg aaafcruo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079171

Reference Citation

The crystal structure and related material properties of NdNiGe3 were obtained from the Materials Project database (MP-ID: mp-1079171, 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_NdNiGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.04921130
_cell_length_b   11.04921130
_cell_length_c   4.17058748
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   158.48833570
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdNiGe3
_chemical_formula_sum   'Nd2 Ni2 Ge6'
_cell_volume   186.70657430
_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  0.66829360  0.33170640  0.50000000  1.0
  Nd  Nd1  1  0.33170640  0.66829360  0.50000000  1.0
  Ni  Ni2  1  0.89176352  0.10823648  -0.00000000  1.0
  Ni  Ni3  1  0.10823648  0.89176352  0.00000000  1.0
  Ge  Ge4  1  0.94326552  0.05673448  0.50000000  1.0
  Ge  Ge5  1  0.05673448  0.94326552  0.50000000  1.0
  Ge  Ge6  1  0.55670261  0.44329739  -0.00000000  1.0
  Ge  Ge7  1  0.44329739  0.55670261  0.00000000  1.0
  Ge  Ge8  1  0.78427822  0.21572178  0.00000000  1.0
  Ge  Ge9  1  0.21572178  0.78427822  -0.00000000  1.0

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