Na14Cu2O9

高熵材料 HEA 传统材料 TRA

MP-ID: mp-778419 · Space group: P-3 (#147)

Materials Project API

Basic Information

Formula

Na14Cu2O9

MP-ID

mp-778419

Elements

Sites

Density

2.7610

g/cm³

Volume

356.61

Å³

Cell a

6.6578

Cell b

6.6578

Cell c

9.2897

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.37	5.7658	7.0	(1,0,-1,0)
18.11	4.8989	77.2	(1,0,-1,1)
18.11	4.8989	38.6	(1,-1,0,1)
19.11	4.6449	6.9	(0,0,0,2)
24.61	3.6172	1.1	(1,0,-1,2)
26.78	3.3289	5.0	(2,-1,-1,0)
28.48	3.1338	25.7	(2,-1,-1,1)
28.83	3.0966	13.8	(0,0,0,3)
32.52	2.7534	38.7	(2,0,-2,1)
32.83	2.7280	36.3	(1,0,-1,3)
33.11	2.7058	93.5	(2,-1,-1,2)
41.43	2.1793	3.8	(3,-1,-2,0)
41.94	2.1542	4.9	(1,0,-1,4)
42.61	2.1217	54.4	(3,-1,-2,1)
46.00	1.9729	1.7	(3,-1,-2,2)
47.30	1.9219	91.9	(3,0,-3,0)
47.75	1.9047	100.0	(2,-1,-1,4)
51.26	1.7822	2.7	(2,1,-3,3)
51.26	1.7822	5.4	(3,-1,-2,3)
51.46	1.7759	4.0	(3,0,-3,2)
51.69	1.7684	4.8	(1,0,-1,5)
51.69	1.7684	2.4	(1,-1,0,5)
56.14	1.6384	1.3	(4,-2,-2,1)
56.34	1.6330	3.8	(3,0,-3,3)

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Energy Properties

Formation Energy/atom

-1.33682

eV/atom

Energy/atom

-4.19738

eV/atom

Energy above Hull

0.0757

eV/atom

Uncorrected Energy

-3.9501

eV/atom

Volume/atom

14.26

Å³

c/a Ratio

1.3953

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.560

Element Family

Alkali-AlkEarth

Solute Fraction

0.440

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8946

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4373

J/mol·K

Ω Parameter

0.4580

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.404%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1750

smaller = more stable mixing

VEC

2.880

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.459

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8143

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkqy aaaeamhf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778419

Reference Citation

The crystal structure and related material properties of Na14Cu2O9 were obtained from the Materials Project database (MP-ID: mp-778419, 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_Na14Cu2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65779559
_cell_length_b   6.65779559
_cell_length_c   9.28971600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na14Cu2O9
_chemical_formula_sum   'Na14 Cu2 O9'
_cell_volume   356.61039737
_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  0.03421700  0.67566500  0.90689500  1.0
  Na  Na1  1  0.31726200  0.94082300  0.59463900  1.0
  Na  Na2  1  0.05917700  0.37643900  0.59463900  1.0
  Na  Na3  1  0.00000000  0.00000000  0.25376600  1.0
  Na  Na4  1  0.00000000  0.00000000  0.74623400  1.0
  Na  Na5  1  0.32433500  0.35855200  0.90689500  1.0
  Na  Na6  1  0.64144800  0.96578300  0.90689500  1.0
  Na  Na7  1  0.37643900  0.31726200  0.40536100  1.0
  Na  Na8  1  0.62356100  0.68273800  0.59463900  1.0
  Na  Na9  1  0.35855200  0.03421700  0.09310500  1.0
  Na  Na10  1  0.67566500  0.64144800  0.09310500  1.0
  Na  Na11  1  0.94082300  0.62356100  0.40536100  1.0
  Na  Na12  1  0.68273800  0.05917700  0.40536100  1.0
  Na  Na13  1  0.96578300  0.32433500  0.09310500  1.0
  Cu  Cu14  1  0.33333300  0.66666700  0.25929400  1.0
  Cu  Cu15  1  0.66666700  0.33333300  0.74070600  1.0
  O  O16  1  0.30479900  0.94756000  0.33586400  1.0
  O  O17  1  0.05244000  0.35723900  0.33586400  1.0
  O  O18  1  0.33333300  0.66666700  0.04418600  1.0
  O  O19  1  0.00000000  0.00000000  0.00000000  1.0
  O  O20  1  0.35723900  0.30479900  0.66413600  1.0
  O  O21  1  0.64276100  0.69520100  0.33586400  1.0
  O  O22  1  0.66666700  0.33333300  0.95581400  1.0
  O  O23  1  0.94756000  0.64276100  0.66413600  1.0
  O  O24  1  0.69520100  0.05244000  0.66413600  1.0

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