NaCuO2
弹性数据 ELAMP-ID: mp-997041 · Space group: Cmcm (#63)
Basic Information
Formula
NaCuO2
MP-ID
mp-997041
Elements
3
Sites
8
Density
3.8560
g/cm³
Volume
102.09
ų
Cell a
5.6846
Å
Cell b
5.6846
Å
Cell c
5.3353
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
143.69
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 16.41 | 5.4016 | 51.7 | (1,-1,0) |
| 23.44 | 3.7958 | 1.6 | (1,-1,1) |
| 26.48 | 3.3661 | 100.0 | (1,0,0) |
| 31.42 | 2.8469 | 9.4 | (1,0,1) |
| 33.17 | 2.7008 | 8.8 | (2,-2,0) |
| 33.60 | 2.6676 | 12.0 | (0,0,2) |
| 35.55 | 2.5254 | 25.3 | (2,-1,0) |
| 37.32 | 2.4097 | 3.2 | (2,-2,1) |
| 37.61 | 2.3919 | 9.0 | (1,-1,2) |
| 39.48 | 2.2826 | 1.9 | (2,-1,1) |
| 43.28 | 2.0907 | 10.2 | (1,0,2) |
| 47.93 | 1.8979 | 29.2 | (2,-2,2) |
| 49.72 | 1.8339 | 42.6 | (2,-1,2) |
| 50.70 | 1.8005 | 2.8 | (3,-3,0) |
| 51.60 | 1.7712 | 13.9 | (1,1,0) |
| 54.52 | 1.6831 | 4.1 | (2,0,0) |
| 58.72 | 1.5725 | 1.7 | (1,0,3) |
| 61.08 | 1.5172 | 10.8 | (3,-2,2) |
| 62.20 | 1.4924 | 5.8 | (3,-3,2) |
| 62.73 | 1.4811 | 3.1 | (3,-1,0) |
| 62.99 | 1.4756 | 4.2 | (1,1,2) |
| 65.39 | 1.4272 | 1.0 | (3,-1,1) |
| 65.58 | 1.4234 | 3.3 | (2,0,2) |
| 66.03 | 1.4149 | 8.3 | (4,-3,0) |
Energy Properties
Formation Energy/atom
-1.34982
eV/atom
Energy/atom
-5.18403
eV/atom
Energy above Hull
0.0127
eV/atom
Uncorrected Energy
-7.7605
eV/atom
Volume/atom
12.76
ų
c/a Ratio
0.9386
Electronic Properties
Metallic
Non-metal
Band Gap
0.449
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
48.702
GPa
GVRH
22.051
GPa
Young's Modulus E
57.478
GPa
Poisson Ratio ν
0.303
Pugh Ratio K/G
2.209
Vickers Hardness Est.
1.834
GPa
Ductility
Brittle
Anisotropy
6.501
Lame λ
34.001
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
6.5010
Homogeneous Poisson ν
0.3030
Debye Temperature
378.0
K
Sound Velocity
2,672.2
m/s
Homogeneity
0.3030
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997041
Reference Citation
The crystal structure and related material properties of NaCuO2 were obtained from the Materials Project database (MP-ID: mp-997041, 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_NaCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68458777
_cell_length_b 5.68458777
_cell_length_c 5.33526908
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.69056397
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCuO2
_chemical_formula_sum 'Na2 Cu2 O4'
_cell_volume 102.08995359
_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 0.71208302 0.28791698 0.25000000 1.0
Na Na1 1 0.28791698 0.71208302 0.75000000 1.0
Cu Cu2 1 0.99671703 0.00328297 0.25000000 1.0
Cu Cu3 1 0.00328297 0.99671703 0.75000000 1.0
O O4 1 0.11434899 0.88565101 0.49370654 1.0
O O5 1 0.88565101 0.11434899 0.50629346 1.0
O O6 1 0.11434899 0.88565101 0.00629346 1.0
O O7 1 0.88565101 0.11434899 0.99370654 1.0
