NaCu
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-976292 · Space group: P-6m2 (#187)
Basic Information
Formula
NaCu
MP-ID
mp-976292
Elements
2
Sites
2
Density
4.1572
g/cm³
Volume
34.57
ų
Cell a
2.8366
Å
Cell b
2.8366
Å
Cell c
4.9604
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 17.88 | 4.9604 | 58.4 | (0,0,0,1) |
| 36.22 | 2.4802 | 44.4 | (0,0,0,2) |
| 36.58 | 2.4566 | 18.2 | (1,-1,0,0) |
| 36.58 | 2.4566 | 36.4 | (1,0,-1,0) |
| 41.00 | 2.2014 | 50.0 | (1,-1,0,1) |
| 41.00 | 2.2014 | 100.0 | (1,0,-1,1) |
| 52.42 | 1.7454 | 12.2 | (1,-1,0,2) |
| 52.42 | 1.7453 | 24.4 | (1,0,-1,2) |
| 55.58 | 1.6535 | 2.8 | (0,0,0,3) |
| 65.85 | 1.4183 | 13.5 | (2,-1,-1,0) |
| 65.85 | 1.4183 | 6.7 | (1,1,-2,0) |
| 68.39 | 1.3717 | 28.9 | (1,0,-1,3) |
| 68.85 | 1.3637 | 5.6 | (2,-1,-1,1) |
| 68.85 | 1.3637 | 2.8 | (1,1,-2,1) |
| 76.88 | 1.2401 | 4.1 | (0,0,0,4) |
| 77.53 | 1.2312 | 15.9 | (2,-1,-1,2) |
| 77.53 | 1.2312 | 7.9 | (1,1,-2,2) |
| 77.75 | 1.2283 | 1.7 | (2,-2,0,0) |
| 77.75 | 1.2283 | 3.5 | (2,0,-2,0) |
| 80.57 | 1.1923 | 5.8 | (2,-2,0,1) |
| 80.57 | 1.1923 | 11.5 | (2,0,-2,1) |
| 88.27 | 1.1070 | 7.5 | (1,0,-1,4) |
| 88.92 | 1.1007 | 2.5 | (2,-2,0,2) |
| 88.92 | 1.1007 | 4.9 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
0.38997
eV/atom
Energy/atom
-6.81552
eV/atom
Energy above Hull
0.3900
eV/atom
Uncorrected Energy
-2.3209
eV/atom
Volume/atom
17.28
ų
c/a Ratio
1.7487
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
KVRH
33.222
GPa
GVRH
11.216
GPa
Young's Modulus E
30.244
GPa
Poisson Ratio ν
0.348
Pugh Ratio K/G
2.962
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.739
Lame λ
25.745
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Na · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.7390
Homogeneous Poisson ν
0.3480
Debye Temperature
212.5
K
Sound Velocity
1,846.3
m/s
Homogeneity
0.3480
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976292
Reference Citation
The crystal structure and related material properties of NaCu were obtained from the Materials Project database (MP-ID: mp-976292, 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_NaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.83659446
_cell_length_b 2.83659446
_cell_length_c 4.96037600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001082
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu
_chemical_formula_sum 'Na1 Cu1'
_cell_volume 34.56524853
_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 0.66666700 0.33333300 0.00000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1.0
