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
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.750
Element Family
3d-TM
Solute Fraction
0.250
Interstitial Fraction
0.000
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
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
3D Crystal Structure Rendering
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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
