NdGa4Cu9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296310 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

NdGa4Cu9

MP-ID

mp-3296310

Elements

Sites

Density

8.4111

g/cm³

Volume

392.89

Å³

Cell a

8.2521

Cell b

8.2521

Cell c

8.2521

α Angle

120.73

β Angle

120.73

γ Angle

88.75

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
15.02	5.8985	1.4	(1,1,-1)
15.35	5.7710	5.9	(1,-1,0)
21.54	4.1250	3.2	(2,0,-1)
21.78	4.0807	1.1	(1,-1,1)
26.56	3.3559	12.7	(2,0,0)
30.31	2.9493	3.2	(2,2,-2)
30.99	2.8855	9.5	(2,-2,0)
34.14	2.6262	27.8	(3,1,-2)
34.61	2.5920	6.7	(3,-1,-1)
34.61	2.5920	20.2	(1,1,-3)
34.76	2.5809	25.7	(2,-2,1)
37.63	2.3903	40.6	(3,1,-1)
37.63	2.3903	13.5	(1,3,-1)
38.06	2.3644	100.0	(3,-1,0)
43.90	2.0625	1.2	(4,0,-2)
45.79	1.9815	56.4	(4,1,-2)
46.17	1.9662	9.2	(3,3,-3)
46.28	1.9618	15.5	(4,-1,-1)
46.28	1.9618	46.6	(2,1,-4)
46.52	1.9521	37.9	(3,-2,1)
46.52	1.9521	22.7	(2,-1,-3)
46.77	1.9422	9.5	(4,0,-1)
47.13	1.9282	1.0	(3,-1,1)
47.13	1.9282	3.0	(3,-1,-3)

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Energy Properties

Formation Energy/atom

-0.26264

eV/atom

Energy/atom

-12.60623

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6062

eV/atom

Volume/atom

14.03

Å³

c/a Ratio

1.0000

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

Cu · 0.643

Element Family

3d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

J/mol·K

Ω Parameter

0.6948

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.788%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1928

smaller = more stable mixing

VEC

8.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.455

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.794

Family

Cu-based Alloy

Matrix Element

Cu · 0.643

Related Tasks

Related computation task IDs (1)

aaahfofe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296310

Reference Citation

The crystal structure and related material properties of NdGa4Cu9 were obtained from the Materials Project database (MP-ID: mp-3296310, 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_NdGa4Cu9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25205091
_cell_length_b   8.25205045
_cell_length_c   8.25205058
_cell_angle_alpha   120.72557711
_cell_angle_beta   120.72557433
_cell_angle_gamma   88.74779588
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdGa4Cu9
_chemical_formula_sum   'Nd2 Ga8 Cu18'
_cell_volume   392.88812485
_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  0.75000000  0.75000000  0.00000000  1.0
  Nd  Nd1  1  0.25000000  0.25000000  0.00000000  1.0
  Ga  Ga2  1  0.80264085  0.30263985  0.86015339  1.0
  Ga  Ga3  1  0.44248646  0.94248746  0.13984761  1.0
  Ga  Ga4  1  0.69736115  0.55751354  0.50000000  1.0
  Ga  Ga5  1  0.05751254  0.19736015  0.50000000  1.0
  Ga  Ga6  1  0.19736115  0.69736115  0.13984761  1.0
  Ga  Ga7  1  0.55751254  0.05751254  0.86015339  1.0
  Ga  Ga8  1  0.94248746  0.80263985  0.50000000  1.0
  Ga  Ga9  1  0.30263985  0.44248746  0.50000000  1.0
  Cu  Cu10  1  0.20318455  0.06217136  0.26535491  1.0
  Cu  Cu11  1  0.79681345  0.93782964  0.73464609  1.0
  Cu  Cu12  1  0.29681445  0.56217036  0.85898481  1.0
  Cu  Cu13  1  0.70318355  0.43782864  0.14101419  1.0
  Cu  Cu14  1  0.43783064  0.29681445  0.73464609  1.0
  Cu  Cu15  1  0.56217036  0.70318355  0.26535491  1.0
  Cu  Cu16  1  0.93782964  0.20318455  0.14101619  1.0
  Cu  Cu17  1  0.06217136  0.79681445  0.85898581  1.0
  Cu  Cu18  1  0.49999900  0.00000000  0.49999900  1.0
  Cu  Cu19  1  0.00000000  0.49999900  0.49999900  1.0
  Cu  Cu20  1  0.29509289  0.79509189  0.73314031  1.0
  Cu  Cu21  1  0.06195159  0.56195259  0.26686069  1.0
  Cu  Cu22  1  0.20490811  0.93804841  0.49999900  1.0
  Cu  Cu23  1  0.43804941  0.70490911  0.50000200  1.0
  Cu  Cu24  1  0.70490911  0.20490811  0.26686069  1.0
  Cu  Cu25  1  0.93804841  0.43804941  0.73314031  1.0
  Cu  Cu26  1  0.56195259  0.29509289  0.50000200  1.0
  Cu  Cu27  1  0.79509189  0.06195159  0.49999900  1.0

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