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Nb10Ga4Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297398 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Nb10Ga4Cu
MP-ID
mp-3297398
Elements
3
Sites
30
Density
8.3955
g/cm³
Volume
502.98
ų
Cell a
9.8555
Å
Cell b
9.8555
Å
Cell c
5.1783
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.15 4.4075 1.2 (2,1,0)
28.64 3.1166 2.3 (3,1,0)
32.27 2.7740 2.8 (3,0,1)
32.76 2.7334 1.7 (3,2,0)
33.56 2.6703 9.6 (3,1,1)
34.65 2.5892 17.9 (0,0,2)
37.04 2.4271 3.5 (1,1,2)
37.19 2.4173 2.5 (3,2,1)
37.63 2.3903 84.9 (4,1,0)
38.76 2.3230 39.7 (3,3,0)
39.31 2.2920 40.6 (2,0,2)
40.40 2.2325 71.6 (2,1,2)
41.61 2.1703 100.0 (4,1,1)
42.66 2.1195 45.0 (3,3,1)
43.55 2.0782 11.5 (2,2,2)
45.55 1.9916 10.4 (3,1,2)
48.42 1.8797 1.5 (3,2,2)
49.48 1.8422 2.7 (5,0,1)
50.39 1.8108 1.5 (5,1,1)
58.89 1.5683 3.9 (5,0,2)
59.30 1.5583 1.0 (6,2,0)
59.70 1.5489 3.6 (5,1,2)
61.40 1.5100 1.5 (3,1,3)
62.11 1.4945 6.6 (5,2,2)
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Energy Properties

Formation Energy/atom
-0.30600
eV/atom
Energy/atom
-20.56991
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.5699
eV/atom
Volume/atom
16.77
ų
c/a Ratio
0.5254

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.2744
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000550
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.667
Element Family
4d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8033
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6788
J/mol·K
Ω Parameter
11.1664
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.275%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1095
smaller = more stable mixing
VEC
4.867
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.199
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7312
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.812
Family
Nb-rich Multi-Component
Matrix Element
Nb · 0.667

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297398
Reference Citation

The crystal structure and related material properties of Nb10Ga4Cu were obtained from the Materials Project database (MP-ID: mp-3297398, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Nb10Ga4Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85553906
_cell_length_b   9.85553906
_cell_length_c   5.17830249
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb10Ga4Cu
_chemical_formula_sum   'Nb20 Ga8 Cu2'
_cell_volume   502.97706529
_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
  Nb  Nb0  1  0.39961600  0.39961600  0.00000000  1.0
  Nb  Nb1  1  0.89961600  0.10038400  0.50000000  1.0
  Nb  Nb2  1  0.10038400  0.89961600  0.50000000  1.0
  Nb  Nb3  1  0.60038400  0.60038400  0.00000000  1.0
  Nb  Nb4  1  0.13013429  0.46601485  0.00000000  1.0
  Nb  Nb5  1  0.96601485  0.36986571  0.50000000  1.0
  Nb  Nb6  1  0.03398515  0.63013429  0.50000000  1.0
  Nb  Nb7  1  0.86986571  0.53398515  0.00000000  1.0
  Nb  Nb8  1  0.36986571  0.96601485  0.50000000  1.0
  Nb  Nb9  1  0.63013429  0.03398515  0.50000000  1.0
  Nb  Nb10  1  0.46601485  0.13013429  0.00000000  1.0
  Nb  Nb11  1  0.53398515  0.86986571  0.00000000  1.0
  Nb  Nb12  1  0.18299713  0.18299713  0.25218600  1.0
  Nb  Nb13  1  0.68299713  0.31700287  0.75218600  1.0
  Nb  Nb14  1  0.31700287  0.68299713  0.75218600  1.0
  Nb  Nb15  1  0.81700287  0.81700287  0.25218600  1.0
  Nb  Nb16  1  0.31700287  0.68299713  0.24781400  1.0
  Nb  Nb17  1  0.68299713  0.31700287  0.24781400  1.0
  Nb  Nb18  1  0.18299713  0.18299713  0.74781400  1.0
  Nb  Nb19  1  0.81700287  0.81700287  0.74781400  1.0
  Ga  Ga20  1  0.25569616  0.93576732  0.00000000  1.0
  Ga  Ga21  1  0.43576732  0.24430384  0.50000000  1.0
  Ga  Ga22  1  0.56423268  0.75569616  0.50000000  1.0
  Ga  Ga23  1  0.74430384  0.06423268  0.00000000  1.0
  Ga  Ga24  1  0.24430384  0.43576732  0.50000000  1.0
  Ga  Ga25  1  0.75569616  0.56423268  0.50000000  1.0
  Ga  Ga26  1  0.93576732  0.25569616  0.00000000  1.0
  Ga  Ga27  1  0.06423268  0.74430384  0.00000000  1.0
  Cu  Cu28  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu29  1  0.50000000  0.50000000  0.50000000  1.0
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