NbGa2CuNi8

High-Entropy Materials HEA

MP-ID: mp-3294833 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

NbGa2CuNi8

MP-ID

mp-3294833

Elements

Sites

Density

9.2141

g/cm³

Volume

137.95

Å³

Cell a

3.6332

Cell b

3.6332

Cell c

10.4507

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4mm

Point Group

4mm

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 6)

2θ	d (Å)	I	hkl
43.78	2.0676	100.0	(1,1,3)
50.22	1.8166	33.0	(2,0,0)
52.54	1.7418	13.9	(0,0,6)
73.76	1.2845	9.7	(2,2,0)
75.64	1.2572	17.5	(2,0,6)
89.91	1.0911	22.9	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.27454

eV/atom

Energy/atom

-13.13455

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.1345

eV/atom

Volume/atom

11.50

Å³

c/a Ratio

2.8765

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

0.8513

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.289%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0883

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.831

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294833

Reference Citation

The crystal structure and related material properties of NbGa2CuNi8 were obtained from the Materials Project database (MP-ID: mp-3294833, 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_NbGa2CuNi8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63314786
_cell_length_b   3.63314786
_cell_length_c   10.45066489
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGa2CuNi8
_chemical_formula_sum   'Nb1 Ga2 Cu1 Ni8'
_cell_volume   137.94630366
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.00000000  0.00000000  0.99916836  1.0
  Ga  Ga1  1  0.00000000  0.00000000  0.33995619  1.0
  Ga  Ga2  1  0.00000000  0.00000000  0.66234543  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.33660234  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.00014232  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.66153933  1.0
  Ni  Ni6  1  0.50000000  0.00000000  0.17200673  1.0
  Ni  Ni7  1  0.50000000  0.00000000  0.50006723  1.0
  Ni  Ni8  1  0.50000000  0.00000000  0.82804955  1.0
  Ni  Ni9  1  0.00000000  0.50000000  0.17200673  1.0
  Ni  Ni10  1  0.00000000  0.50000000  0.50006723  1.0
  Ni  Ni11  1  0.00000000  0.50000000  0.82804955  1.0

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