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Na5CuO4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-779650 · Space group: Pbca (#61)

Materials Project API

Basic Information

Formula
Na5CuO4
MP-ID
mp-779650
Elements
3
Sites
80
Density
2.8564
g/cm³
Volume
1,127.77
ų
Cell a
5.9873
Å
Cell b
10.4858
Å
Cell c
17.9632
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbca
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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)
2θd (Å)Ihkl
12.98 6.8214 17.4 (0,1,2)
16.91 5.2429 38.8 (0,2,0)
17.76 4.9944 14.2 (1,1,1)
19.73 4.4998 100.0 (1,1,2)
19.77 4.4908 48.0 (0,0,4)
22.54 3.9444 10.6 (1,2,0)
22.65 3.9259 18.8 (1,1,3)
23.09 3.8526 2.4 (1,2,1)
26.13 3.4107 20.5 (0,2,4)
27.38 3.2573 6.6 (0,3,2)
29.85 2.9937 4.8 (2,0,0)
30.16 2.9636 2.1 (1,2,4)
31.26 2.8613 7.9 (1,3,2)
32.46 2.7583 1.2 (0,3,4)
33.24 2.6954 12.4 (1,3,3)
33.47 2.6777 26.4 (2,0,3)
33.75 2.6561 11.4 (1,2,5)
34.20 2.6215 1.8 (0,4,0)
34.50 2.5999 19.2 (0,2,6)
34.50 2.5997 7.0 (2,2,0)
34.57 2.5945 14.8 (1,1,6)
34.57 2.5944 40.8 (2,1,3)
34.87 2.5729 2.2 (2,2,1)
35.84 2.5052 2.8 (1,3,4)
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Energy Properties

Formation Energy/atom
-1.35786
eV/atom
Energy/atom
-4.41783
eV/atom
Energy above Hull
0.0796
eV/atom
Uncorrected Energy
-4.1430
eV/atom
Volume/atom
14.10
ų
c/a Ratio
3.0002

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
16.0006
μB
Mag. Ordering
FM
Mag. Sites
40
Magnetization/Volume
0.014190
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9433
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.8430
J/mol·K
Ω Parameter
0.4418
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.763%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1840
smaller = more stable mixing
VEC
3.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.092
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8587
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)
aaacesbi aaaebdrf

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-779650
Reference Citation

The crystal structure and related material properties of Na5CuO4 were obtained from the Materials Project database (MP-ID: mp-779650, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Na5CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98734000
_cell_length_b   10.48581700
_cell_length_c   17.96321900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5CuO4
_chemical_formula_sum   'Na40 Cu8 O32'
_cell_volume   1127.76953771
_cell_formula_units_Z   8
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  0.92437900  0.93585600  0.43414000  1.0
  Na  Na1  1  0.57562100  0.93585600  0.93414000  1.0
  Na  Na2  1  0.39726400  0.92090600  0.75151700  1.0
  Na  Na3  1  0.10273600  0.92090600  0.25151700  1.0
  Na  Na4  1  0.08547100  0.84241400  0.00163000  1.0
  Na  Na5  1  0.41452900  0.84241400  0.50163000  1.0
  Na  Na6  1  0.89829200  0.82912900  0.82876500  1.0
  Na  Na7  1  0.60170800  0.82912900  0.32876500  1.0
  Na  Na8  1  0.42152700  0.79600700  0.13841500  1.0
  Na  Na9  1  0.07847300  0.79600700  0.63841500  1.0
  Na  Na10  1  0.92152700  0.70399300  0.13841500  1.0
  Na  Na11  1  0.57847300  0.70399300  0.63841500  1.0
  Na  Na12  1  0.39829200  0.67087100  0.82876500  1.0
  Na  Na13  1  0.10170800  0.67087100  0.32876500  1.0
  Na  Na14  1  0.58547100  0.65758600  0.00163000  1.0
  Na  Na15  1  0.91452900  0.65758600  0.50163000  1.0
  Na  Na16  1  0.60273600  0.57909400  0.25151700  1.0
  Na  Na17  1  0.89726400  0.57909400  0.75151700  1.0
  Na  Na18  1  0.07562100  0.56414400  0.93414000  1.0
  Na  Na19  1  0.42437900  0.56414400  0.43414000  1.0
  Na  Na20  1  0.92437900  0.43585600  0.06586000  1.0
  Na  Na21  1  0.57562100  0.43585600  0.56586000  1.0
  Na  Na22  1  0.10273600  0.42090600  0.24848300  1.0
  Na  Na23  1  0.39726400  0.42090600  0.74848300  1.0
  Na  Na24  1  0.41452900  0.34241400  0.99837000  1.0
  Na  Na25  1  0.08547100  0.34241400  0.49837000  1.0
  Na  Na26  1  0.60170800  0.32912900  0.17123500  1.0
  Na  Na27  1  0.89829200  0.32912900  0.67123500  1.0
  Na  Na28  1  0.42152700  0.29600700  0.36158500  1.0
  Na  Na29  1  0.07847300  0.29600700  0.86158500  1.0
  Na  Na30  1  0.92152700  0.20399300  0.36158500  1.0
  Na  Na31  1  0.57847300  0.20399300  0.86158500  1.0
  Na  Na32  1  0.39829200  0.17087100  0.67123500  1.0
  Na  Na33  1  0.10170800  0.17087100  0.17123500  1.0
  Na  Na34  1  0.58547100  0.15758600  0.49837000  1.0
  Na  Na35  1  0.91452900  0.15758600  0.99837000  1.0
  Na  Na36  1  0.89726400  0.07909400  0.74848300  1.0
  Na  Na37  1  0.60273600  0.07909400  0.24848300  1.0
  Na  Na38  1  0.07562100  0.06414400  0.56586000  1.0
  Na  Na39  1  0.42437900  0.06414400  0.06586000  1.0
  Cu  Cu40  1  0.82262400  0.96135600  0.12256900  1.0
  Cu  Cu41  1  0.67737600  0.96135600  0.62256900  1.0
  Cu  Cu42  1  0.32262400  0.53864400  0.12256900  1.0
  Cu  Cu43  1  0.17737600  0.53864400  0.62256900  1.0
  Cu  Cu44  1  0.82262400  0.46135600  0.37743100  1.0
  Cu  Cu45  1  0.67737600  0.46135600  0.87743100  1.0
  Cu  Cu46  1  0.32262400  0.03864400  0.37743100  1.0
  Cu  Cu47  1  0.17737600  0.03864400  0.87743100  1.0
  O  O48  1  0.14186800  0.95784100  0.12123200  1.0
  O  O49  1  0.35813200  0.95784100  0.62123200  1.0
  O  O50  1  0.73159500  0.86880400  0.21114000  1.0
  O  O51  1  0.76840500  0.86880400  0.71114000  1.0
  O  O52  1  0.68885500  0.86145900  0.04603700  1.0
  O  O53  1  0.81114500  0.86145900  0.54603700  1.0
  O  O54  1  0.24284400  0.85949200  0.37475600  1.0
  O  O55  1  0.25715600  0.85949200  0.87475600  1.0
  O  O56  1  0.74284400  0.64050800  0.37475600  1.0
  O  O57  1  0.75715600  0.64050800  0.87475600  1.0
  O  O58  1  0.18885500  0.63854100  0.04603700  1.0
  O  O59  1  0.31114500  0.63854100  0.54603700  1.0
  O  O60  1  0.26840500  0.63119600  0.71114000  1.0
  O  O61  1  0.23159500  0.63119600  0.21114000  1.0
  O  O62  1  0.64186800  0.54215900  0.12123200  1.0
  O  O63  1  0.85813200  0.54215900  0.62123200  1.0
  O  O64  1  0.14186800  0.45784100  0.37876800  1.0
  O  O65  1  0.35813200  0.45784100  0.87876800  1.0
  O  O66  1  0.76840500  0.36880400  0.78886000  1.0
  O  O67  1  0.73159500  0.36880400  0.28886000  1.0
  O  O68  1  0.81114500  0.36145900  0.95396300  1.0
  O  O69  1  0.68885500  0.36145900  0.45396300  1.0
  O  O70  1  0.24284400  0.35949200  0.12524400  1.0
  O  O71  1  0.25715600  0.35949200  0.62524400  1.0
  O  O72  1  0.75715600  0.14050800  0.62524400  1.0
  O  O73  1  0.74284400  0.14050800  0.12524400  1.0
  O  O74  1  0.18885500  0.13854100  0.45396300  1.0
  O  O75  1  0.31114500  0.13854100  0.95396300  1.0
  O  O76  1  0.26840500  0.13119600  0.78886000  1.0
  O  O77  1  0.23159500  0.13119600  0.28886000  1.0
  O  O78  1  0.64186800  0.04215900  0.37876800  1.0
  O  O79  1  0.85813200  0.04215900  0.87876800  1.0
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