Ba2Na(CuO2)3

高熵材料 HEA

MP-ID: mp-6496 · Space group: Fmmm (#69)

Materials Project API

Basic Information

Formula

Ba2Na(CuO2)3

MP-ID

mp-6496

Elements

Sites

Density

5.4203

g/cm³

Volume

358.00

Å³

Cell a

9.3071

Cell b

8.4582

Cell c

7.1575

α Angle

72.63

β Angle

60.15

γ Angle

47.22

Space Group

Fmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
14.29	6.1960	2.6	(1,0,0)
20.89	4.2514	5.1	(0,1,1)
22.40	3.9698	13.0	(1,1,-1)
24.22	3.6753	20.5	(1,0,-1)
24.35	3.6561	9.4	(2,2,0)
26.05	3.4202	3.5	(1,1,2)
26.19	3.4027	1.5	(2,0,1)
28.82	3.0980	100.0	(2,0,0)
28.93	3.0865	52.0	(1,2,-1)
31.06	2.8790	30.1	(2,0,2)
31.47	2.8424	8.9	(0,2,-1)
36.88	2.4374	3.4	(3,3,0)
37.53	2.3966	19.5	(2,0,-1)
37.74	2.3838	1.1	(2,1,3)
39.77	2.2664	24.1	(3,0,1)
39.85	2.2619	11.2	(0,2,-2)
40.02	2.2529	4.3	(1,1,3)
40.18	2.2446	7.8	(2,3,-1)
40.19	2.2440	5.4	(1,2,-2)
41.07	2.1979	2.9	(3,0,2)
42.53	2.1257	4.9	(0,2,2)
42.76	2.1145	12.5	(3,2,-1)
43.83	2.0653	11.0	(3,0,0)
45.42	1.9969	1.4	(0,3,-1)

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Energy Properties

Formation Energy/atom

-1.78867

eV/atom

Energy/atom

-5.71909

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.3756

eV/atom

Volume/atom

14.92

Å³

c/a Ratio

0.7690

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011180

μB/Å³

Elastic Properties

Elastic data not available

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

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

2.2164

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.225%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0784

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.539

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadpeyk aaaduute aaaearny aaaersdy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6496

Reference Citation

The crystal structure and related material properties of Ba2Na(CuO2)3 were obtained from the Materials Project database (MP-ID: mp-6496, 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_Ba2Na(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.30711551
_cell_length_b   8.45823439
_cell_length_c   7.15746373
_cell_angle_alpha   72.62922948
_cell_angle_beta   60.15153183
_cell_angle_gamma   47.21923869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Na(CuO2)3
_chemical_formula_sum   'Ba4 Na2 Cu6 O12'
_cell_volume   357.99736716
_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
  Ba  Ba0  1  0.25000000  0.25000000  0.25000000  1.0
  Ba  Ba1  1  0.75000000  0.75000000  0.75000000  1.0
  Ba  Ba2  1  0.76875400  0.23124600  0.76875400  1.0
  Ba  Ba3  1  0.23124600  0.76875400  0.23124600  1.0
  Na  Na4  1  0.33054900  0.33054900  0.66945100  1.0
  Na  Na5  1  0.66945100  0.66945100  0.33054900  1.0
  Cu  Cu6  1  0.30002200  0.99682700  0.69997800  1.0
  Cu  Cu7  1  0.00317300  0.69997800  0.99682700  1.0
  Cu  Cu8  1  0.99682700  0.30002200  0.00317300  1.0
  Cu  Cu9  1  0.69997800  0.00317300  0.30002200  1.0
  Cu  Cu10  1  0.69012900  0.30987100  0.30987100  1.0
  Cu  Cu11  1  0.30987100  0.69012900  0.69012900  1.0
  O  O12  1  0.68355200  0.50183400  0.09234500  1.0
  O  O13  1  0.72226900  0.09234500  0.50183400  1.0
  O  O14  1  0.09234500  0.72226900  0.68355200  1.0
  O  O15  1  0.50183400  0.68355200  0.72226900  1.0
  O  O16  1  0.31644800  0.49816600  0.90765500  1.0
  O  O17  1  0.27773100  0.90765500  0.49816600  1.0
  O  O18  1  0.30515700  0.07160200  0.92839800  1.0
  O  O19  1  0.49816600  0.31644800  0.27773100  1.0
  O  O20  1  0.07160200  0.30515700  0.69484300  1.0
  O  O21  1  0.92839800  0.69484300  0.30515700  1.0
  O  O22  1  0.69484300  0.92839800  0.07160200  1.0
  O  O23  1  0.90765500  0.27773100  0.31644800  1.0

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