Basic Information
Formula
NaCu3
MP-ID
mp-982381
Elements
2
Sites
4
Density
6.2894
g/cm³
Volume
56.40
ų
Cell a
4.7408
Å
Cell b
4.7408
Å
Cell c
4.7408
Å
α Angle
132.75
°
β Angle
132.75
°
γ Angle
69.05
°
Space Group
I4/mmm
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.77 | 3.9057 | 4.3 | (1,1,-1) |
| 26.08 | 3.4172 | 12.4 | (1,0,0) |
| 33.34 | 2.6871 | 3.3 | (0,0,1) |
| 40.76 | 2.2138 | 100.0 | (1,1,0) |
| 42.07 | 2.1480 | 3.4 | (2,1,-1) |
| 46.50 | 1.9529 | 16.7 | (2,2,-2) |
| 47.87 | 1.9001 | 30.6 | (1,-1,1) |
| 53.64 | 1.7086 | 1.6 | (2,0,0) |
| 55.32 | 1.6606 | 2.9 | (1,0,1) |
| 58.42 | 1.5797 | 1.2 | (2,2,-1) |
| 65.60 | 1.4232 | 1.7 | (2,1,0) |
| 68.96 | 1.3618 | 18.5 | (3,1,-1) |
| 70.03 | 1.3435 | 8.8 | (0,0,2) |
| 82.29 | 1.1716 | 10.8 | (3,3,-2) |
| 84.32 | 1.1486 | 20.3 | (2,0,1) |
| 88.29 | 1.1069 | 9.1 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.31587
eV/atom
Energy/atom
-8.71027
eV/atom
Energy above Hull
0.3159
eV/atom
Uncorrected Energy
-3.0892
eV/atom
Volume/atom
14.10
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
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
67.875
GPa
GVRH
23.089
GPa
Young's Modulus E
62.213
GPa
Poisson Ratio ν
0.347
Pugh Ratio K/G
2.940
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.468
Lame λ
52.482
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.606
Family
Cu-based Alloy
Matrix Element
Cu · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-982381
Reference Citation
The crystal structure and related material properties of NaCu3 were obtained from the Materials Project database (MP-ID: mp-982381, 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_NaCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74080972
_cell_length_b 4.74080972
_cell_length_c 4.74080972
_cell_angle_alpha 132.74511821
_cell_angle_beta 132.74511821
_cell_angle_gamma 69.05470913
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCu3
_chemical_formula_sum 'Na1 Cu3'
_cell_volume 56.40243164
_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 0.75000000 0.25000000 0.50000000 1.0
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
