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NdAl2Cu9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-973410 · Space group: I4_1/amd (#141)

Basic Information

Formula
NdAl2Cu9
MP-ID
mp-973410
Elements
3
Sites
24
Density
7.6840
g/cm³
Volume
332.85
ų
Cell a
7.8383
Å
Cell b
7.8383
Å
Cell c
7.8383
Å
α Angle
100.13
°
β Angle
100.13
°
γ Angle
130.42
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
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
16.11 5.5034 5.6 (1,0,-1)
25.03 3.5580 14.7 (2,-2,0)
29.90 2.9879 13.7 (2,-1,-2)
29.95 2.9838 15.7 (1,1,-2)
32.54 2.7517 8.2 (2,0,-2)
34.92 2.5691 25.2 (3,-2,-1)
35.69 2.5159 4.3 (2,-2,2)
39.38 2.2881 13.9 (3,-2,-2)
39.41 2.2863 100.0 (2,0,-3)
40.07 2.2503 78.8 (3,-3,1)
42.21 2.1410 27.5 (2,1,-2)
45.40 1.9978 20.0 (3,-1,-3)
46.07 1.9701 9.0 (2,1,-3)
47.23 1.9245 37.4 (4,-3,-1)
49.06 1.8568 18.4 (4,-2,0)
49.70 1.8345 5.0 (3,0,-3)
50.79 1.7975 8.3 (4,-3,-2)
53.14 1.7235 10.8 (4,-1,-2)
54.21 1.6920 4.0 (4,-2,-3)
54.73 1.6772 3.0 (3,-3,3)
55.95 1.6433 1.7 (2,2,-2)
56.43 1.6305 6.3 (3,0,-4)
57.44 1.6044 1.9 (4,-3,-3)
57.96 1.5912 3.8 (4,-4,2)
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Energy Properties

Formation Energy/atom
-0.20279
eV/atom
Energy/atom
-11.91140
eV/atom
Energy above Hull
0.0250
eV/atom
Uncorrected Energy
-11.9114
eV/atom
Volume/atom
13.87
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
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
Cu · 0.750
Element Family
3d-TM
Solute Fraction
0.250
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7215
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.9982
J/mol·K
Ω Parameter
0.9482
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.823%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2229
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.111
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6567
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.817
Family
Cu-based Alloy
Matrix Element
Cu · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-973410
Reference Citation

The crystal structure and related material properties of NdAl2Cu9 were obtained from the Materials Project database (MP-ID: mp-973410, 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_NdAl2Cu9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83828311
_cell_length_b   7.83828311
_cell_length_c   7.83828311
_cell_angle_alpha   100.12655018
_cell_angle_beta   100.12655018
_cell_angle_gamma   130.41762809
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdAl2Cu9
_chemical_formula_sum   'Nd2 Al4 Cu18'
_cell_volume   332.85194973
_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
  Nd  Nd0  1  0.00000000  0.00000000  -0.00000000  1.0
  Nd  Nd1  1  0.25000000  0.75000000  0.50000000  1.0
  Al  Al2  1  0.62498423  0.87497747  0.24999324  1.0
  Al  Al3  1  0.62498423  0.37499098  0.75000676  1.0
  Al  Al4  1  0.62500902  0.37501577  0.24999324  1.0
  Al  Al5  1  0.12502253  0.37501577  0.75000676  1.0
  Cu  Cu6  1  0.89999314  0.56823317  0.08471509  1.0
  Cu  Cu7  1  0.48351807  0.81527805  0.91528491  1.0
  Cu  Cu8  1  0.76646786  0.18175669  0.83174964  1.0
  Cu  Cu9  1  0.35000705  0.93471822  0.16825036  1.0
  Cu  Cu10  1  0.43176683  0.10000686  0.91528491  1.0
  Cu  Cu11  1  0.18472195  0.51648193  0.08471509  1.0
  Cu  Cu12  1  0.81824331  0.23353214  0.16825036  1.0
  Cu  Cu13  1  0.06528178  0.64999295  0.83174964  1.0
  Cu  Cu14  1  0.35000705  0.18175669  0.41528883  1.0
  Cu  Cu15  1  0.76646786  0.93471822  0.58471117  1.0
  Cu  Cu16  1  0.48351807  0.56823317  0.66824003  1.0
  Cu  Cu17  1  0.89999314  0.81527805  0.33175997  1.0
  Cu  Cu18  1  0.81824331  0.64999295  0.58471117  1.0
  Cu  Cu19  1  0.06528178  0.23353214  0.41528883  1.0
  Cu  Cu20  1  0.43176683  0.51648193  0.33175997  1.0
  Cu  Cu21  1  0.18472195  0.10000686  0.66824003  1.0
  Cu  Cu22  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu23  1  0.50000000  0.50000000  -0.00000000  1.0
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