NdVGe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-977446 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NdVGe3

MP-ID

mp-977446

Elements

Sites

Density

7.2892

g/cm³

Volume

188.22

Å³

Cell a

6.2183

Cell b

6.2185

Cell c

5.6204

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
16.46	5.3854	3.1	(0,1,-1,0)
16.46	5.3853	6.2	(1,0,-1,0)
22.87	3.8885	3.7	(0,1,-1,1)
22.87	3.8884	7.4	(1,0,-1,1)
28.71	3.1092	45.2	(1,1,-2,0)
28.71	3.1092	22.6	(2,-1,-1,0)
31.84	2.8102	88.6	(0,0,0,2)
33.27	2.6927	11.8	(0,2,-2,0)
33.27	2.6926	23.5	(2,0,-2,0)
36.05	2.4914	20.8	(0,1,-1,2)
36.05	2.4914	41.7	(1,0,-1,2)
37.02	2.4284	99.8	(0,2,-2,1)
37.02	2.4283	100.0	(2,-2,0,1)
37.02	2.4283	100.0	(2,0,-2,1)
43.40	2.0848	1.3	(1,-2,1,2)
43.40	2.0848	1.3	(1,1,-2,2)
43.40	2.0848	1.3	(2,-1,-1,2)
44.51	2.0355	2.8	(1,-3,2,0)
44.51	2.0355	2.8	(1,2,-3,0)
44.51	2.0355	2.8	(2,-3,1,0)
44.51	2.0355	2.8	(2,1,-3,0)
44.51	2.0354	5.7	(3,-1,-2,0)
46.72	1.9442	29.4	(0,2,-2,2)
46.72	1.9442	58.6	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.50232

eV/atom

Energy/atom

-6.04655

eV/atom

Energy above Hull

0.0176

eV/atom

Uncorrected Energy

-17.5759

eV/atom

Volume/atom

18.82

Å³

c/a Ratio

0.9039

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

0.5613

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.831%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3432

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.028

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.600

Related Tasks

Related computation task IDs (5)

aaadmyap aaadsrgl aaaekmjq aaaetwrh aaafiess

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977446

Reference Citation

The crystal structure and related material properties of NdVGe3 were obtained from the Materials Project database (MP-ID: mp-977446, 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_NdVGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21831062
_cell_length_b   6.21844740
_cell_length_c   5.62042085
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99928167
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdVGe3
_chemical_formula_sum   'Nd2 V2 Ge6'
_cell_volume   188.21619490
_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  0.66662332  0.33324664  0.25000000  1.0
  Nd  Nd1  1  0.33337668  0.66675336  0.75000000  1.0
  V  V2  1  -0.00000000  0.00000000  -0.00000000  1.0
  V  V3  1  -0.00000000  0.00000000  0.50000000  1.0
  Ge  Ge4  1  0.19528771  0.39057642  0.25000000  1.0
  Ge  Ge5  1  0.19525223  0.80466434  0.25000000  1.0
  Ge  Ge6  1  0.60941311  0.80466434  0.25000000  1.0
  Ge  Ge7  1  0.39058789  0.19533566  0.75000000  1.0
  Ge  Ge8  1  0.80474777  0.19533566  0.75000000  1.0
  Ge  Ge9  1  0.80471229  0.60942358  0.75000000  1.0

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