Basic Information
Formula
Na(Cu2Sb)2
MP-ID
mp-8607
Elements
3
Sites
7
Density
6.5912
g/cm³
Volume
131.18
ų
Cell a
8.7805
Å
Cell b
8.7805
Å
Cell c
8.7805
Å
α Angle
27.93
°
β Angle
27.93
°
γ Angle
27.93
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 10.49 | 8.4327 | 100.0 | (1,1,1) |
| 21.07 | 4.2163 | 17.3 | (2,2,2) |
| 25.27 | 3.5250 | 21.2 | (1,1,0) |
| 28.11 | 3.1746 | 30.0 | (2,1,1) |
| 31.84 | 2.8109 | 4.2 | (3,3,3) |
| 34.84 | 2.5752 | 8.8 | (2,2,3) |
| 34.84 | 2.5752 | 17.5 | (3,2,2) |
| 37.54 | 2.3957 | 22.9 | (3,3,2) |
| 42.67 | 2.1191 | 82.4 | (1,0,-1) |
| 42.90 | 2.1082 | 1.5 | (4,4,4) |
| 43.44 | 2.0830 | 20.5 | (3,3,4) |
| 43.44 | 2.0830 | 40.9 | (4,3,3) |
| 44.06 | 2.0552 | 18.0 | (2,1,0) |
| 48.05 | 1.8934 | 11.6 | (3,2,1) |
| 50.23 | 1.8162 | 1.1 | (0,0,2) |
| 50.23 | 1.8162 | 2.2 | (2,0,0) |
| 51.88 | 1.7625 | 5.4 | (2,2,0) |
| 53.28 | 1.7193 | 2.3 | (4,4,5) |
| 53.28 | 1.7193 | 4.7 | (5,4,4) |
| 54.21 | 1.6921 | 1.7 | (3,2,4) |
| 54.21 | 1.6921 | 3.4 | (4,3,2) |
| 56.22 | 1.6363 | 2.0 | (3,3,1) |
| 56.22 | 1.6363 | 4.1 | (3,1,3) |
| 56.79 | 1.6212 | 1.9 | (5,5,4) |
Energy Properties
Formation Energy/atom
-0.12032
eV/atom
Energy/atom
-14.17232
eV/atom
Energy above Hull
0.0079
eV/atom
Uncorrected Energy
-14.1723
eV/atom
Volume/atom
18.74
ų
c/a Ratio
1.0000
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 · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.3217
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.999%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3629
smaller = more stable mixing
VEC
7.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.851
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8607
Reference Citation
The crystal structure and related material properties of Na(Cu2Sb)2 were obtained from the Materials Project database (MP-ID: mp-8607, 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_Na(Cu2Sb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78053099
_cell_length_b 8.78053099
_cell_length_c 8.78053135
_cell_angle_alpha 27.93169004
_cell_angle_beta 27.93169004
_cell_angle_gamma 27.93168680
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(Cu2Sb)2
_chemical_formula_sum 'Na1 Cu4 Sb2'
_cell_volume 131.18040258
_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
Na Na0 1 0.00000000 0.00000000 -0.00000000 1.0
Cu Cu1 1 0.14330156 0.14330156 0.14330156 1.0
Cu Cu2 1 0.85669844 0.85669844 0.85669844 1.0
Cu Cu3 1 0.45017114 0.45017114 0.45017114 1.0
Cu Cu4 1 0.54982886 0.54982886 0.54982886 1.0
Sb Sb5 1 0.24865233 0.24865233 0.24865233 1.0
Sb Sb6 1 0.75134767 0.75134767 0.75134767 1.0
