Na2CuP
Elasticity Data ELAMP-ID: mp-7639 · Space group: Cmcm (#63)
Basic Information
Formula
Na2CuP
MP-ID
mp-7639
Elements
3
Sites
8
Density
3.0186
g/cm³
Volume
154.58
ų
Cell a
5.1793
Å
Cell b
5.5285
Å
Cell c
5.5285
Å
α Angle
102.46
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 16.42 | 5.3984 | 100.0 | (0,1,0) |
| 20.61 | 4.3103 | 59.4 | (0,1,-1) |
| 23.81 | 3.7374 | 6.1 | (1,1,0) |
| 25.73 | 3.4621 | 4.5 | (0,1,1) |
| 31.07 | 2.8783 | 14.9 | (1,1,1) |
| 33.19 | 2.6992 | 13.1 | (0,2,0) |
| 33.77 | 2.6540 | 58.9 | (0,2,-1) |
| 37.58 | 2.3937 | 8.7 | (1,2,0) |
| 38.10 | 2.3620 | 40.8 | (1,2,-1) |
| 38.56 | 2.3349 | 62.2 | (2,1,0) |
| 40.46 | 2.2295 | 33.9 | (0,2,1) |
| 40.64 | 2.2198 | 16.2 | (2,1,-1) |
| 41.92 | 2.1551 | 11.0 | (0,2,-2) |
| 43.65 | 2.0737 | 35.5 | (2,1,1) |
| 44.23 | 2.0479 | 8.7 | (1,2,1) |
| 48.73 | 1.8687 | 36.1 | (2,2,0) |
| 49.16 | 1.8535 | 6.9 | (2,2,-1) |
| 49.84 | 1.8296 | 3.7 | (0,3,-1) |
| 50.73 | 1.7995 | 1.9 | (0,3,0) |
| 52.89 | 1.7311 | 2.4 | (0,2,2) |
| 53.09 | 1.7251 | 1.4 | (1,3,-1) |
| 54.29 | 1.6896 | 5.5 | (2,2,1) |
| 54.88 | 1.6730 | 3.2 | (0,3,-2) |
| 55.47 | 1.6565 | 4.5 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-0.46384
eV/atom
Energy/atom
-7.20815
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.2082
eV/atom
Volume/atom
19.32
ų
c/a Ratio
1.0674
Electronic Properties
Metallic
Non-metal
Band Gap
0.656
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
KVRH
34.554
GPa
GVRH
20.740
GPa
Young's Modulus E
51.847
GPa
Poisson Ratio ν
0.250
Pugh Ratio K/G
1.666
Vickers Hardness Est.
3.486
GPa
Ductility
Ductile
Anisotropy
1.351
Lame λ
20.727
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.250
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3510
Homogeneous Poisson ν
0.2500
Debye Temperature
322.8
K
Sound Velocity
2,910.0
m/s
Homogeneity
0.2500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-7639
Reference Citation
The crystal structure and related material properties of Na2CuP were obtained from the Materials Project database (MP-ID: mp-7639, 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_Na2CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17933139
_cell_length_b 5.52850960
_cell_length_c 5.52850991
_cell_angle_alpha 102.45519493
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CuP
_chemical_formula_sum 'Na4 Cu2 P2'
_cell_volume 154.57758741
_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
Na Na0 1 0.25000000 0.68459005 0.02986682 1.0
Na Na1 1 0.75000000 0.31540995 0.97013318 1.0
Na Na2 1 0.25000000 0.02986682 0.68459005 1.0
Na Na3 1 0.75000000 0.97013318 0.31540995 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu5 1 -0.00000000 0.50000000 0.50000000 1.0
P P6 1 0.75000000 0.76050177 0.76050177 1.0
P P7 1 0.25000000 0.23949823 0.23949823 1.0
