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GdAl2Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-630019 · Space group: Cmcm (#63)

Basic Information

Formula
GdAl2Ni
MP-ID
mp-630019
Elements
3
Sites
8
Density
6.2095
g/cm³
Volume
144.36
ų
Cell a
4.0209
Å
Cell b
5.6090
Å
Cell c
6.8615
Å
α Angle
89.97
°
β Angle
89.98
°
γ Angle
111.12
°
Space Group
Cmcm
Point Group
-
Crystal System
Orthorhombic
Bravais Lattice
-
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.95 5.2323 6.6 (0,1,0)
21.35 4.1620 16.8 (0,1,1)
21.36 4.1592 16.8 (0,1,-1)
23.69 3.7559 66.5 (1,-1,0)
23.72 3.7509 66.5 (1,0,0)
25.97 3.4307 100.0 (0,0,2)
31.16 2.8699 11.5 (0,1,2)
31.19 2.8681 11.5 (0,1,-2)
33.99 2.6375 12.2 (1,-2,0)
34.06 2.6323 12.4 (1,1,0)
34.28 2.6161 1.9 (0,2,0)
35.44 2.5331 45.1 (1,-1,2)
35.44 2.5330 45.1 (1,-1,-2)
35.45 2.5322 45.2 (1,0,2)
35.47 2.5309 45.1 (1,0,-2)
36.49 2.4621 46.7 (1,-2,-1)
36.50 2.4616 46.6 (1,-2,1)
36.55 2.4583 46.3 (1,1,1)
36.57 2.4571 46.2 (1,1,-1)
36.76 2.4451 60.0 (0,2,1)
36.78 2.4439 60.0 (0,2,-1)
43.16 2.0962 11.0 (0,1,3)
43.18 2.0951 11.0 (0,1,-3)
43.49 2.0810 5.8 (0,2,2)
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Energy Properties

Formation Energy/atom
-0.62087
eV/atom
Energy/atom
-7.45772
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-
eV/atom
Volume/atom
-
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
0.0002
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 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
0.2985
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.765%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2525
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.674
Family
Al-based Alloy
Matrix Element
Al · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-630019
Reference Citation

The crystal structure and related material properties of GdAl2Ni were obtained from the Materials Project database (MP-ID: mp-630019, 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_GdAl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02093443
_cell_length_b   5.60895325
_cell_length_c   6.86145772
_cell_angle_alpha   89.96848019
_cell_angle_beta   89.98269198
_cell_angle_gamma   111.11749125
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdAl2Ni
_chemical_formula_sum   'Gd2 Al4 Ni2'
_cell_volume   144.35568995
_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  0.06092363  0.11971783  0.74834490  1.0
  Gd  Gd1  1  0.94728824  0.89087653  0.24843742  1.0
  Al  Al2  1  0.66885259  0.33502616  0.44249821  1.0
  Al  Al3  1  0.33930506  0.67575053  0.94248782  1.0
  Al  Al4  1  0.33927356  0.67586427  0.55442383  1.0
  Al  Al5  1  0.66901445  0.33491437  0.05440938  1.0
  Ni  Ni6  1  0.78720495  0.57193450  0.74863184  1.0
  Ni  Ni7  1  0.22048653  0.43824280  0.24865360  1.0
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