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LuGa2Ni

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025552 · Space group: Cmcm (#63)

Basic Information

Formula
LuGa2Ni
MP-ID
mp-1025552
Elements
3
Sites
8
Density
9.2811
g/cm³
Volume
133.51
ų
Cell a
5.3345
Å
Cell b
5.3345
Å
Cell c
6.5861
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
134.57
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
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
22.56 3.9420 9.6 (1,-1,1)
23.41 3.8001 14.6 (1,0,0)
27.08 3.2930 13.1 (0,0,2)
27.09 3.2915 9.3 (1,0,1)
32.72 2.7368 4.6 (1,-1,2)
34.96 2.5662 10.6 (2,-1,0)
36.09 2.4886 100.0 (1,0,2)
36.52 2.4604 10.2 (2,-2,0)
37.62 2.3911 85.5 (2,-1,1)
39.08 2.3048 37.7 (2,-2,1)
43.96 2.0598 35.3 (1,1,0)
44.77 2.0242 12.9 (2,-1,2)
45.23 2.0049 23.0 (1,-1,3)
46.05 1.9710 3.0 (2,-2,2)
47.85 1.9009 4.4 (1,0,3)
49.96 1.8256 2.6 (2,0,1)
52.39 1.7463 4.3 (1,1,2)
53.43 1.7147 2.1 (3,-2,1)
55.05 1.6682 12.1 (2,-1,3)
55.84 1.6465 8.8 (0,0,4)
55.87 1.6458 2.2 (2,0,2)
56.15 1.6381 7.3 (2,-2,3)
58.43 1.5794 5.2 (3,-1,0)
59.10 1.5632 4.0 (3,-2,2)
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Energy Properties

Formation Energy/atom
-0.65379
eV/atom
Energy/atom
-4.74330
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.7433
eV/atom
Volume/atom
16.69
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
103.459
GPa
GVRH
57.495
GPa
Young's Modulus E
145.527
GPa
Poisson Ratio ν
0.266
Pugh Ratio K/G
1.799
Vickers Hardness Est.
7.762
GPa
Ductility
Brittle
Anisotropy
0.632
Lame λ
65.129
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.9204
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.662%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2516
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6320
Homogeneous Poisson ν
0.2660
Debye Temperature
398.2
K
Sound Velocity
2,768.3
m/s
Homogeneity
0.2660

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025552
Reference Citation

The crystal structure and related material properties of LuGa2Ni were obtained from the Materials Project database (MP-ID: mp-1025552, 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_LuGa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33445873
_cell_length_b   5.33445873
_cell_length_c   6.58607200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.57209970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuGa2Ni
_chemical_formula_sum   'Lu2 Ga4 Ni2'
_cell_volume   133.50930051
_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
  Lu  Lu0  1  0.57514200  0.42485800  0.25000000  1.0
  Lu  Lu1  1  0.42485800  0.57514200  0.75000000  1.0
  Ga  Ga2  1  0.86070200  0.13929800  0.05260700  1.0
  Ga  Ga3  1  0.13929800  0.86070200  0.94739300  1.0
  Ga  Ga4  1  0.13929800  0.86070200  0.55260700  1.0
  Ga  Ga5  1  0.86070200  0.13929800  0.44739300  1.0
  Ni  Ni6  1  0.29205400  0.70794600  0.25000000  1.0
  Ni  Ni7  1  0.70794600  0.29205400  0.75000000  1.0
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