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UGaRu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078880 · Space group: P-62m (#189)

Basic Information

Formula
UGaRu
MP-ID
mp-1078880
Elements
3
Sites
9
Density
12.3636
g/cm³
Volume
164.72
ų
Cell a
6.8534
Å
Cell b
6.8530
Å
Cell c
4.0500
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.93 5.9351 5.9 (1,0,-1,0)
14.93 5.9351 5.9 (1,-1,0,0)
14.93 5.9348 5.9 (0,1,-1,0)
21.95 4.0500 39.6 (0,0,0,1)
26.00 3.4267 14.3 (2,-1,-1,0)
26.00 3.4265 14.3 (1,1,-2,0)
26.00 3.4265 14.3 (1,-2,1,0)
26.65 3.3453 1.2 (1,0,-1,1)
26.65 3.3453 1.2 (1,-1,0,1)
26.65 3.3453 1.2 (0,1,-1,1)
30.11 2.9676 26.6 (2,0,-2,0)
30.11 2.9675 26.6 (2,-2,0,0)
30.12 2.9674 26.6 (0,2,-2,0)
34.28 2.6160 81.1 (2,-1,-1,1)
34.28 2.6159 81.1 (1,1,-2,1)
34.28 2.6159 81.1 (1,-2,1,1)
37.57 2.3937 100.0 (2,0,-2,1)
37.58 2.3937 100.0 (2,-2,0,1)
37.58 2.3936 100.0 (0,2,-2,1)
40.20 2.2433 17.5 (3,-1,-2,0)
40.20 2.2433 17.5 (3,-2,-1,0)
40.20 2.2432 17.5 (2,1,-3,0)
40.20 2.2432 17.5 (2,-3,1,0)
40.20 2.2432 17.5 (1,2,-3,0)
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Energy Properties

Formation Energy/atom
-0.47837
eV/atom
Energy/atom
-39.41482
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.4148
eV/atom
Volume/atom
18.30
ų
c/a Ratio
0.5909

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0774
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.036890
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
U · 0.333
Element Family
Actinide
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
14.7303
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.903%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3349
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.892
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
U-rich Multi-Component
Matrix Element
U · 0.333

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078880
Reference Citation

The crystal structure and related material properties of UGaRu were obtained from the Materials Project database (MP-ID: mp-1078880, 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_UGaRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85336207
_cell_length_b   6.85297817
_cell_length_c   4.04995927
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00131946
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UGaRu
_chemical_formula_sum   'U3 Ga3 Ru3'
_cell_volume   164.72462905
_cell_formula_units_Z   3
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
  U  U0  1  0.42458727  0.00000149  0.50000000  1.0
  U  U1  1  0.00000222  0.42459095  0.50000000  1.0
  U  U2  1  0.57541350  0.57541134  0.50000000  1.0
  Ga  Ga3  1  0.76450284  -0.00000512  -0.00000000  1.0
  Ga  Ga4  1  -0.00003363  0.76443916  0.00000000  1.0
  Ga  Ga5  1  0.23553890  0.23556762  0.00000000  1.0
  Ru  Ru6  1  0.33332595  0.66665828  -0.00000000  1.0
  Ru  Ru7  1  0.66666977  0.33333796  0.00000000  1.0
  Ru  Ru8  1  -0.00000682  -0.00000268  0.50000000  1.0
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