Basic Information
Formula
Na6CuO4
MP-ID
mp-778925
Elements
3
Sites
22
Density
2.9501
g/cm³
Volume
298.87
ų
Cell a
7.6957
Å
Cell b
7.6957
Å
Cell c
5.8550
Å
α Angle
89.03
°
β Angle
89.03
°
γ Angle
120.41
°
Space Group
Cc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 13.26 | 6.6785 | 48.6 | (1,-1,0,0) |
| 13.35 | 6.6339 | 100.0 | (1,0,-1,0) |
| 19.93 | 4.4543 | 44.8 | (1,0,-1,1) |
| 20.18 | 4.4012 | 47.7 | (1,-1,0,1) |
| 20.53 | 4.3253 | 52.0 | (1,0,-1,-1) |
| 23.12 | 3.8472 | 23.2 | (2,-1,-1,0) |
| 23.28 | 3.8216 | 11.7 | (1,1,-2,0) |
| 26.70 | 3.3393 | 9.0 | (2,-2,0,0) |
| 26.88 | 3.3170 | 18.5 | (2,0,-2,0) |
| 30.55 | 2.9258 | 1.3 | (0,0,0,2) |
| 30.58 | 2.9230 | 7.5 | (2,0,-2,1) |
| 30.83 | 2.9003 | 7.6 | (2,-2,0,1) |
| 31.39 | 2.8497 | 9.5 | (2,0,-2,-1) |
| 33.10 | 2.7068 | 27.7 | (1,0,-1,2) |
| 33.44 | 2.6799 | 24.5 | (1,-1,0,2) |
| 33.85 | 2.6482 | 24.3 | (1,0,-1,-2) |
| 35.60 | 2.5218 | 13.8 | (3,-2,-1,0) |
| 35.71 | 2.5146 | 14.6 | (3,-1,-2,0) |
| 35.88 | 2.5026 | 13.4 | (2,1,-3,0) |
| 38.09 | 2.3624 | 12.8 | (1,1,-2,2) |
| 38.33 | 2.3484 | 22.4 | (2,-1,-1,2) |
| 38.65 | 2.3294 | 40.3 | (2,1,-3,1) |
| 38.65 | 2.3293 | 40.9 | (3,-1,-2,1) |
| 38.72 | 2.3254 | 39.7 | (3,-2,-1,1) |
Energy Properties
Formation Energy/atom
-1.33077
eV/atom
Energy/atom
-4.23453
eV/atom
Energy above Hull
0.0799
eV/atom
Uncorrected Energy
-3.9847
eV/atom
Volume/atom
13.59
ų
c/a Ratio
0.7608
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0012
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.006700
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.545
Element Family
Alkali-AlkEarth
Solute Fraction
0.455
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9165
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6195
J/mol·K
Ω Parameter
0.4360
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.655%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1725
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.042
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-778925
Reference Citation
The crystal structure and related material properties of Na6CuO4 were obtained from the Materials Project database (MP-ID: mp-778925, 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_Na6CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69572973
_cell_length_b 7.69572973
_cell_length_c 5.85500275
_cell_angle_alpha 89.02906660
_cell_angle_beta 89.02906660
_cell_angle_gamma 120.41239355
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6CuO4
_chemical_formula_sum 'Na12 Cu2 O8'
_cell_volume 298.87175937
_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 0.28484900 0.14328700 0.53644500 1.0
Na Na1 1 0.14328700 0.28484900 0.03644500 1.0
Na Na2 1 0.93084800 0.46737800 0.87006400 1.0
Na Na3 1 0.46737800 0.93084800 0.37006400 1.0
Na Na4 1 0.46710900 0.54083100 0.36899100 1.0
Na Na5 1 0.54083100 0.46710900 0.86899100 1.0
Na Na6 1 0.14384800 0.86064300 0.03588300 1.0
Na Na7 1 0.86064300 0.14384800 0.53588300 1.0
Na Na8 1 0.54024300 0.07677200 0.87629900 1.0
Na Na9 1 0.07677200 0.54024300 0.37629900 1.0
Na Na10 1 0.86075300 0.71879300 0.53515300 1.0
Na Na11 1 0.71879300 0.86075300 0.03515300 1.0
Cu Cu12 1 0.67186200 0.33975800 0.26358000 1.0
Cu Cu13 1 0.33975800 0.67186200 0.76358000 1.0
O O14 1 0.80816300 0.62796400 0.15166100 1.0
O O15 1 0.62796400 0.80816300 0.65166100 1.0
O O16 1 0.68023300 0.34186800 0.59935600 1.0
O O17 1 0.34186800 0.68023300 0.09935600 1.0
O O18 1 0.18312000 0.80776500 0.65100100 1.0
O O19 1 0.80776500 0.18312000 0.15100100 1.0
O O20 1 0.19104500 0.38036200 0.64052100 1.0
O O21 1 0.38036200 0.19104500 0.14052100 1.0
