Na9Cu2O7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-777853 · Space group: P2_13 (#198)

Materials Project API

Basic Information

Formula

Na9Cu2O7

MP-ID

mp-777853

Elements

Sites

Density

3.0506

g/cm³

Volume

971.09

Å³

Cell a

9.9027

Cell b

9.9027

Cell c

9.9027

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_13

Point Group

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
12.64	7.0023	1.2	(1,1,0)
17.91	4.9513	15.0	(2,0,0)
20.05	4.4286	87.8	(2,1,0)
21.99	4.0428	27.6	(2,1,1)
25.44	3.5011	8.0	(2,2,0)
27.01	3.3009	32.6	(3,0,0)
28.50	3.1315	3.7	(3,1,0)
29.93	2.9858	4.9	(3,1,1)
31.29	2.8587	6.9	(2,2,2)
32.60	2.7465	4.8	(3,2,0)
33.87	2.6466	100.0	(3,2,1)
36.29	2.4757	3.5	(4,0,0)
37.44	2.4018	4.6	(3,2,2)
38.57	2.3341	92.6	(3,3,0)
40.75	2.2143	40.0	(4,2,0)
41.80	2.1609	41.1	(4,2,1)
42.83	2.1113	14.4	(3,3,2)
44.84	2.0214	6.5	(4,2,2)
45.82	1.9805	3.8	(5,0,0)
46.78	1.9421	50.2	(4,3,1)
47.72	1.9058	11.5	(3,3,3)
49.57	1.8389	15.1	(5,2,0)
50.48	1.8080	20.1	(5,2,1)
52.26	1.7506	7.9	(4,4,0)

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Energy Properties

Formation Energy/atom

-1.34047

eV/atom

Energy/atom

-4.39100

eV/atom

Energy above Hull

0.0826

eV/atom

Uncorrected Energy

-4.1238

eV/atom

Volume/atom

13.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9886

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012350

μB/Å³

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

0.9580

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9648

J/mol·K

Ω Parameter

0.4209

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.144%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1746

smaller = more stable mixing

VEC

3.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.769

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8720

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtcob aaabtgdt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777853

Reference Citation

The crystal structure and related material properties of Na9Cu2O7 were obtained from the Materials Project database (MP-ID: mp-777853, 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…

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Raw CIF Data

# generated using pymatgen
data_Na9Cu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.90268900
_cell_length_b   9.90268900
_cell_length_c   9.90268900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na9Cu2O7
_chemical_formula_sum   'Na36 Cu8 O28'
_cell_volume   971.08986144
_cell_formula_units_Z   4
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  0.01103100  0.29147500  0.83568900  1.0
  Na  Na1  1  0.03814800  0.78426700  0.17020300  1.0
  Na  Na2  1  0.06963600  0.06963600  0.06963600  1.0
  Na  Na3  1  0.10366900  0.60366900  0.89633100  1.0
  Na  Na4  1  0.16431100  0.51103100  0.20852500  1.0
  Na  Na5  1  0.17020300  0.03814800  0.78426700  1.0
  Na  Na6  1  0.20852500  0.16431100  0.51103100  1.0
  Na  Na7  1  0.21573300  0.67020300  0.46185200  1.0
  Na  Na8  1  0.23485000  0.23485000  0.23485000  1.0
  Na  Na9  1  0.26515000  0.76515000  0.73485000  1.0
  Na  Na10  1  0.28426700  0.32979700  0.96185200  1.0
  Na  Na11  1  0.29147500  0.83568900  0.01103100  1.0
  Na  Na12  1  0.32979700  0.96185200  0.28426700  1.0
  Na  Na13  1  0.33568900  0.48896900  0.70852500  1.0
  Na  Na14  1  0.39633100  0.39633100  0.39633100  1.0
  Na  Na15  1  0.43036400  0.93036400  0.56963600  1.0
  Na  Na16  1  0.46185200  0.21573300  0.67020300  1.0
  Na  Na17  1  0.48896900  0.70852500  0.33568900  1.0
  Na  Na18  1  0.51103100  0.20852500  0.16431100  1.0
  Na  Na19  1  0.53814800  0.71573300  0.82979700  1.0
  Na  Na20  1  0.56963600  0.43036400  0.93036400  1.0
  Na  Na21  1  0.60366900  0.89633100  0.10366900  1.0
  Na  Na22  1  0.66431100  0.98896900  0.79147500  1.0
  Na  Na23  1  0.67020300  0.46185200  0.21573300  1.0
  Na  Na24  1  0.70852500  0.33568900  0.48896900  1.0
  Na  Na25  1  0.71573300  0.82979700  0.53814800  1.0
  Na  Na26  1  0.73485000  0.26515000  0.76515000  1.0
  Na  Na27  1  0.76515000  0.73485000  0.26515000  1.0
  Na  Na28  1  0.78426700  0.17020300  0.03814800  1.0
  Na  Na29  1  0.79147500  0.66431100  0.98896900  1.0
  Na  Na30  1  0.82979700  0.53814800  0.71573300  1.0
  Na  Na31  1  0.83568900  0.01103100  0.29147500  1.0
  Na  Na32  1  0.89633100  0.10366900  0.60366900  1.0
  Na  Na33  1  0.93036400  0.56963600  0.43036400  1.0
  Na  Na34  1  0.96185200  0.28426700  0.32979700  1.0
  Na  Na35  1  0.98896900  0.79147500  0.66431100  1.0
  Cu  Cu36  1  0.06788900  0.93211100  0.43211100  1.0
  Cu  Cu37  1  0.09745200  0.40254800  0.59745200  1.0
  Cu  Cu38  1  0.40254800  0.59745200  0.09745200  1.0
  Cu  Cu39  1  0.43211100  0.06788900  0.93211100  1.0
  Cu  Cu40  1  0.56788900  0.56788900  0.56788900  1.0
  Cu  Cu41  1  0.59745200  0.09745200  0.40254800  1.0
  Cu  Cu42  1  0.90254800  0.90254800  0.90254800  1.0
  Cu  Cu43  1  0.93211100  0.43211100  0.06788900  1.0
  O  O44  1  0.07571500  0.31313400  0.07602000  1.0
  O  O45  1  0.08531200  0.83732300  0.91021300  1.0
  O  O46  1  0.07602000  0.07571500  0.31313400  1.0
  O  O47  1  0.08978700  0.58531200  0.66267700  1.0
  O  O48  1  0.16267700  0.41021300  0.41468800  1.0
  O  O49  1  0.18686600  0.92398000  0.57571500  1.0
  O  O50  1  0.22030800  0.27969200  0.72030800  1.0
  O  O51  1  0.27969200  0.72030800  0.22030800  1.0
  O  O52  1  0.31313400  0.07602000  0.07571500  1.0
  O  O53  1  0.33732300  0.58978700  0.91468800  1.0
  O  O54  1  0.41021300  0.41468800  0.16267700  1.0
  O  O55  1  0.42398000  0.92428500  0.81313400  1.0
  O  O56  1  0.41468800  0.16267700  0.41021300  1.0
  O  O57  1  0.42428500  0.68686600  0.57602000  1.0
  O  O58  1  0.57571500  0.18686600  0.92398000  1.0
  O  O59  1  0.58531200  0.66267700  0.08978700  1.0
  O  O60  1  0.57602000  0.42428500  0.68686600  1.0
  O  O61  1  0.58978700  0.91468800  0.33732300  1.0
  O  O62  1  0.66267700  0.08978700  0.58531200  1.0
  O  O63  1  0.68686600  0.57602000  0.42428500  1.0
  O  O64  1  0.72030800  0.22030800  0.27969200  1.0
  O  O65  1  0.77969200  0.77969200  0.77969200  1.0
  O  O66  1  0.81313400  0.42398000  0.92428500  1.0
  O  O67  1  0.83732300  0.91021300  0.08531200  1.0
  O  O68  1  0.91021300  0.08531200  0.83732300  1.0
  O  O69  1  0.92398000  0.57571500  0.18686600  1.0
  O  O70  1  0.91468800  0.33732300  0.58978700  1.0
  O  O71  1  0.92428500  0.81313400  0.42398000  1.0

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