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Nb5Cr(GaRu2)6

High-Entropy Materials HEA

MP-ID: mp-3288042 · Space group: Pmmm (#47)

Basic Information

Formula
Nb5Cr(GaRu2)6
MP-ID
mp-3288042
Elements
4
Sites
24
Density
10.2425
g/cm³
Volume
348.19
ų
Cell a
4.3491
Å
Cell b
6.1432
Å
Cell c
13.0325
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
29.05 3.0735 3.9 (1,0,-3)
29.05 3.0735 3.9 (1,0,3)
29.07 3.0716 3.8 (0,2,0)
41.53 2.1745 100.0 (2,0,0)
41.57 2.1726 99.5 (1,-2,-3)
41.57 2.1726 99.5 (1,2,3)
41.57 2.1726 99.5 (1,-2,3)
41.57 2.1726 99.5 (1,2,-3)
41.58 2.1721 99.0 (0,0,6)
60.22 1.5368 32.2 (2,0,-6)
60.22 1.5368 32.2 (2,0,6)
60.26 1.5358 32.2 (0,4,0)
75.79 1.2551 16.1 (3,-2,-3)
75.79 1.2551 16.1 (3,2,3)
75.79 1.2551 16.1 (3,-2,3)
75.79 1.2551 16.1 (3,2,-3)
75.84 1.2545 16.0 (2,-4,0)
75.84 1.2545 16.0 (2,4,0)
75.86 1.2542 15.8 (1,-2,-9)
75.86 1.2542 15.8 (1,2,9)
75.86 1.2542 15.8 (1,2,-9)
75.86 1.2542 15.8 (1,-2,9)
75.87 1.2540 15.9 (0,4,6)
75.87 1.2540 15.9 (0,4,-6)
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Energy Properties

Formation Energy/atom
-0.50834
eV/atom
Energy/atom
-21.86229
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.8623
eV/atom
Volume/atom
14.51
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9731
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.005670
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1524
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5807
J/mol·K
Ω Parameter
1.0869
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.699%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2552
smaller = more stable mixing
VEC
6.042
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.008
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8313
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3288042
Reference Citation

The crystal structure and related material properties of Nb5Cr(GaRu2)6 were obtained from the Materials Project database (MP-ID: mp-3288042, 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_Nb5Cr(GaRu2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34907521
_cell_length_b   6.14314947
_cell_length_c   13.03252974
_cell_angle_alpha   89.99957048
_cell_angle_beta   90.00006781
_cell_angle_gamma   90.00008487
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Cr(GaRu2)6
_chemical_formula_sum   'Nb5 Cr1 Ga6 Ru12'
_cell_volume   348.19034539
_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  0.99999429  0.99998055  0.99580237  1.0
  Nb  Nb1  1  0.49997814  0.50000241  0.16424240  1.0
  Nb  Nb2  1  0.99998369  0.00001450  0.33333258  1.0
  Nb  Nb3  1  0.50000883  0.50001843  0.50238155  1.0
  Nb  Nb4  1  0.00002936  0.99999569  0.67094450  1.0
  Cr  Cr5  1  0.50001813  0.49997659  0.83334797  1.0
  Ga  Ga6  1  0.99998955  0.49998554  0.99821962  1.0
  Ga  Ga7  1  0.49996955  0.00000479  0.16405669  1.0
  Ga  Ga8  1  0.99997387  0.50001773  0.33327489  1.0
  Ga  Ga9  1  0.50000262  0.00002304  0.50251265  1.0
  Ga  Ga10  1  0.00003519  0.49999324  0.66845055  1.0
  Ga  Ga11  1  0.50001934  0.99998762  0.83331958  1.0
  Ru  Ru12  1  0.49999236  0.25322942  0.99706664  1.0
  Ru  Ru13  1  0.49999461  0.74674240  0.99706437  1.0
  Ru  Ru14  1  0.99997337  0.24955149  0.16581457  1.0
  Ru  Ru15  1  0.99997498  0.75045789  0.16581536  1.0
  Ru  Ru16  1  0.49998072  0.24976184  0.33331073  1.0
  Ru  Ru17  1  0.49998025  0.75027640  0.33330902  1.0
  Ru  Ru18  1  0.00000419  0.24956585  0.50084656  1.0
  Ru  Ru19  1  0.00000547  0.75045750  0.50084625  1.0
  Ru  Ru20  1  0.50002747  0.25322537  0.66964217  1.0
  Ru  Ru21  1  0.50002933  0.74676249  0.66964383  1.0
  Ru  Ru22  1  0.00001705  0.25746306  0.83337761  1.0
  Ru  Ru23  1  0.00002166  0.74250315  0.83337754  1.0
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