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Gd3(AlNi3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-580327 · Space group: Im-3m (#229)

Basic Information

Formula
Gd3(AlNi3)2
MP-ID
mp-580327
Elements
3
Sites
22
Density
8.2455
g/cm³
Volume
353.58
ų
Cell a
7.7156
Å
Cell b
7.7156
Å
Cell c
7.7156
Å
α Angle
109.44
°
β Angle
109.44
°
γ Angle
109.53
°
Space Group
Im-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic I
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
14.05 6.3020 2.0 (0,0,1)
14.05 6.3019 2.0 (1,-1,0)
14.06 6.2988 5.0 (1,0,0)
14.06 6.2987 2.5 (0,1,-1)
14.06 6.2987 2.5 (1,0,-1)
19.92 4.4561 18.1 (1,-1,1)
19.92 4.4561 18.1 (1,-1,-1)
19.95 4.4516 18.3 (1,1,-1)
24.47 3.6378 21.0 (1,0,1)
24.47 3.6378 10.5 (0,1,-2)
24.47 3.6378 10.5 (1,0,-2)
24.47 3.6378 21.0 (2,-1,0)
24.47 3.6378 10.5 (1,-2,1)
24.47 3.6378 10.5 (2,-1,-1)
24.48 3.6360 9.7 (1,1,0)
24.48 3.6360 9.7 (0,2,-1)
24.48 3.6360 9.7 (2,0,-1)
24.48 3.6359 9.7 (1,1,-2)
28.32 3.1510 12.8 (0,0,2)
28.32 3.1509 12.8 (2,-2,0)
28.34 3.1494 24.1 (2,0,0)
28.34 3.1494 12.1 (0,2,-2)
28.34 3.1494 12.1 (2,0,-2)
31.75 2.8183 19.6 (1,-1,2)
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Energy Properties

Formation Energy/atom
-0.53087
eV/atom
Energy/atom
-8.20363
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.0710
eV/atom
Volume/atom
16.07
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
16.2957
μB
Mag. Ordering
FiM
Mag. Sites
10
Magnetization/Volume
0.046090
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.545
Element Family
3d-TM
Solute Fraction
0.455
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9949
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2718
J/mol·K
Ω Parameter
0.3745
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.730%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3037
smaller = more stable mixing
VEC
6.818
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.116
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.705
Family
Ni-based Alloy
Matrix Element
Ni · 0.545

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-580327
Reference Citation

The crystal structure and related material properties of Gd3(AlNi3)2 were obtained from the Materials Project database (MP-ID: mp-580327, 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_Gd3(AlNi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71559870
_cell_length_b   7.71560592
_cell_length_c   7.71561356
_cell_angle_alpha   109.44377817
_cell_angle_beta   109.44363890
_cell_angle_gamma   109.52528551
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd3(AlNi3)2
_chemical_formula_sum   'Gd6 Al4 Ni12'
_cell_volume   353.58445810
_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
  Gd  Gd0  1  0.29467734  0.29467566  -0.00000115  1.0
  Gd  Gd1  1  0.00000189  0.29261539  0.29261592  1.0
  Gd  Gd2  1  0.00000219  0.70738686  0.70738626  1.0
  Gd  Gd3  1  0.70738356  0.00000052  0.70738632  1.0
  Gd  Gd4  1  0.70532046  0.70532174  0.99999530  1.0
  Gd  Gd5  1  0.29261432  0.00000066  0.29261695  1.0
  Al  Al6  1  0.00000005  -0.00000049  0.49999985  1.0
  Al  Al7  1  0.50000014  0.00000059  -0.00000053  1.0
  Al  Al8  1  -0.00000049  0.49999979  0.00000022  1.0
  Al  Al9  1  0.49999997  0.49999977  0.49999997  1.0
  Ni  Ni10  1  0.33427393  0.66572167  -0.00000437  1.0
  Ni  Ni11  1  -0.00004283  0.66646859  0.33348805  1.0
  Ni  Ni12  1  0.33353249  0.00004518  0.66651263  1.0
  Ni  Ni13  1  0.66646848  -0.00004280  0.33348908  1.0
  Ni  Ni14  1  0.66647322  0.33298852  0.66652072  1.0
  Ni  Ni15  1  0.66572362  0.33427525  -0.00000128  1.0
  Ni  Ni16  1  0.33352471  0.66701161  0.33348164  1.0
  Ni  Ni17  1  0.00004591  0.33353252  0.66651371  1.0
  Ni  Ni18  1  0.33427129  0.33427149  0.66854571  1.0
  Ni  Ni19  1  0.66701079  0.33352505  0.33348046  1.0
  Ni  Ni20  1  0.66572977  0.66572812  0.33145473  1.0
  Ni  Ni21  1  0.33298920  0.66647433  0.66651982  1.0
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