Basic Information
Formula
Nd3(CuSn)4
MP-ID
mp-864792
Elements
3
Sites
11
Density
8.0425
g/cm³
Volume
239.87
ų
Cell a
4.5620
Å
Cell b
6.9946
Å
Cell c
8.5997
Å
α Angle
114.02
°
β Angle
105.39
°
γ Angle
89.96
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
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 |
|---|---|---|---|
| 23.67 | 3.7586 | 4.2 | (0,0,2) |
| 25.47 | 3.4973 | 19.3 | (0,2,-1) |
| 26.15 | 3.4072 | 1.7 | (1,1,0) |
| 26.16 | 3.4070 | 1.6 | (1,1,-2) |
| 26.16 | 3.4058 | 1.7 | (1,-1,1) |
| 26.17 | 3.4050 | 1.6 | (1,-1,-1) |
| 26.42 | 3.3739 | 7.7 | (1,0,1) |
| 26.42 | 3.3732 | 7.8 | (1,0,-2) |
| 28.14 | 3.1712 | 7.8 | (0,2,-2) |
| 28.14 | 3.1707 | 7.7 | (0,2,0) |
| 32.41 | 2.7626 | 27.2 | (0,1,-3) |
| 32.41 | 2.7622 | 27.3 | (0,1,2) |
| 32.80 | 2.7303 | 53.3 | (1,2,-2) |
| 32.80 | 2.7303 | 52.4 | (1,2,-1) |
| 32.82 | 2.7287 | 52.2 | (1,-2,1) |
| 32.83 | 2.7284 | 53.1 | (1,-2,0) |
| 33.43 | 2.6801 | 56.8 | (1,1,1) |
| 33.44 | 2.6798 | 56.8 | (1,1,-3) |
| 33.44 | 2.6795 | 56.9 | (1,-1,2) |
| 33.45 | 2.6787 | 56.9 | (1,-1,-2) |
| 35.76 | 2.5108 | 2.7 | (1,0,2) |
| 35.77 | 2.5103 | 2.5 | (1,0,-3) |
| 35.84 | 2.5057 | 43.1 | (0,0,3) |
| 37.01 | 2.4287 | 4.1 | (1,2,-3) |
Energy Properties
Formation Energy/atom
-0.53050
eV/atom
Energy/atom
-4.77955
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.5503
eV/atom
Volume/atom
21.81
ų
c/a Ratio
1.8851
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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 · 0.364
Element Family
3d-TM
Solute Fraction
0.636
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0901
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0628
J/mol·K
Ω Parameter
0.3787
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.820%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3528
smaller = more stable mixing
VEC
6.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.681
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9922
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-864792
Reference Citation
The crystal structure and related material properties of Nd3(CuSn)4 were obtained from the Materials Project database (MP-ID: mp-864792, 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_Nd3(CuSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56194596
_cell_length_b 6.99462832
_cell_length_c 8.59973522
_cell_angle_alpha 114.01857007
_cell_angle_beta 105.38575698
_cell_angle_gamma 89.96127689
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3(CuSn)4
_chemical_formula_sum 'Nd3 Cu4 Sn4'
_cell_volume 239.86586154
_cell_formula_units_Z 1
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 0.50000100 -0.00000000 1.0
Nd Nd1 1 0.13410921 0.13384840 0.26797146 1.0
Nd Nd2 1 0.86588979 0.86615160 0.73202754 1.0
Cu Cu3 1 0.66833610 0.48477413 0.33380225 1.0
Cu Cu4 1 0.66852877 0.84932856 0.33380359 1.0
Cu Cu5 1 0.33147123 0.15067244 0.66619641 1.0
Cu Cu6 1 0.33166290 0.51522587 0.66619775 1.0
Sn Sn7 1 0.50024136 0.19998162 0.99999024 1.0
Sn Sn8 1 0.49975864 0.80001838 0.00000976 1.0
Sn Sn9 1 0.21732110 0.71652149 0.43302300 1.0
Sn Sn10 1 0.78267690 0.28347751 0.56697700 1.0
