Na3CuBAsO7

High-Entropy Materials HEA

MP-ID: mp-772722 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Na3CuBAsO7

MP-ID

mp-772722

Elements

Sites

Density

3.4267

g/cm³

Volume

320.07

Å³

Cell a

6.6059

Cell b

5.2843

Cell c

9.1716

α Angle

88.63

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
9.65	9.1690	100.0	(0,0,1)
16.54	5.3598	8.2	(1,0,1)
19.19	4.6254	28.6	(0,1,1)
19.36	4.5845	1.5	(0,0,2)
19.59	4.5308	13.2	(0,1,-1)
23.81	3.7364	19.7	(1,1,-1)
25.42	3.5042	30.7	(0,1,2)
26.04	3.4223	9.3	(0,1,-2)
26.99	3.3030	54.5	(2,0,0)
28.73	3.1075	8.8	(2,0,1)
28.84	3.0956	1.4	(1,1,2)
29.22	3.0563	3.6	(0,0,3)
29.39	3.0387	26.6	(1,1,-2)
31.96	2.8006	1.1	(2,1,0)
32.27	2.7738	14.2	(1,0,3)
33.33	2.6880	32.3	(2,1,1)
33.44	2.6799	25.0	(2,0,2)
33.52	2.6733	16.1	(0,1,3)
33.58	2.6690	16.8	(2,1,-1)
33.94	2.6414	42.8	(0,2,0)
34.24	2.6185	3.9	(0,1,-3)
35.13	2.5545	6.7	(0,2,1)
35.59	2.5222	3.4	(0,2,-1)
36.93	2.4343	15.2	(1,1,-3)

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Energy Properties

Formation Energy/atom

-1.92146

eV/atom

Energy/atom

-6.08373

eV/atom

Energy above Hull

0.0603

eV/atom

Uncorrected Energy

-5.7138

eV/atom

Volume/atom

12.31

Å³

c/a Ratio

1.3884

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

0.012500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.077

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2636

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5058

J/mol·K

Ω Parameter

1.2968

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.074%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0464

smaller = more stable mixing

VEC

3.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.922

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7851

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzhjo aaadrwxj aaadyzcv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772722

Reference Citation

The crystal structure and related material properties of Na3CuBAsO7 were obtained from the Materials Project database (MP-ID: mp-772722, 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_Na3CuBAsO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60593500
_cell_length_b   5.28431100
_cell_length_c   9.17156670
_cell_angle_alpha   88.63157805
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3CuBAsO7
_chemical_formula_sum   'Na6 Cu2 B2 As2 O14'
_cell_volume   320.06804512
_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  0.75000000  0.24108500  0.92098600  1.0
  Na  Na1  1  0.00034600  0.75468600  0.74904900  1.0
  Na  Na2  1  0.49965400  0.75468600  0.74904900  1.0
  Na  Na3  1  0.50034600  0.24531400  0.25095100  1.0
  Na  Na4  1  0.99965400  0.24531400  0.25095100  1.0
  Na  Na5  1  0.25000000  0.75891500  0.07901400  1.0
  Cu  Cu6  1  0.25000000  0.22112600  0.66582900  1.0
  Cu  Cu7  1  0.75000000  0.77887400  0.33417100  1.0
  B  B8  1  0.25000000  0.26618400  0.93828100  1.0
  B  B9  1  0.75000000  0.73381600  0.06171900  1.0
  As  As10  1  0.75000000  0.29884700  0.57613600  1.0
  As  As11  1  0.25000000  0.70115300  0.42386400  1.0
  O  O12  1  0.75000000  0.71048400  0.91572700  1.0
  O  O13  1  0.25000000  0.03471100  0.86945000  1.0
  O  O14  1  0.25000000  0.47254200  0.84134600  1.0
  O  O15  1  0.94868400  0.21481600  0.69157000  1.0
  O  O16  1  0.55131600  0.21481600  0.69157000  1.0
  O  O17  1  0.75000000  0.62425800  0.54527000  1.0
  O  O18  1  0.25000000  0.84861200  0.58603700  1.0
  O  O19  1  0.75000000  0.15138800  0.41396300  1.0
  O  O20  1  0.25000000  0.37574200  0.45473000  1.0
  O  O21  1  0.44868400  0.78518400  0.30843000  1.0
  O  O22  1  0.05131600  0.78518400  0.30843000  1.0
  O  O23  1  0.75000000  0.52745800  0.15865400  1.0
  O  O24  1  0.75000000  0.96528900  0.13055000  1.0
  O  O25  1  0.25000000  0.28951600  0.08427300  1.0

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