Na3CuBPO7

High-Entropy Materials HEA

MP-ID: mp-756517 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Na3CuBPO7

MP-ID

mp-756517

Elements

Sites

Density

3.1175

g/cm³

Volume

304.99

Å³

Cell a

6.4850

Cell b

5.2221

Cell c

9.0077

α Angle

88.86

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
9.82	9.0059	100.0	(0,0,1)
16.85	5.2626	43.8	(1,0,1)
19.48	4.5566	32.1	(0,1,1)
19.72	4.5030	11.0	(0,0,2)
19.83	4.4783	23.1	(0,1,-1)
21.85	4.0668	10.0	(1,1,0)
23.87	3.7283	1.8	(1,1,1)
24.06	3.6987	6.5	(1,0,2)
24.15	3.6850	5.9	(1,1,-1)
25.87	3.4441	34.3	(0,1,2)
26.39	3.3767	12.9	(0,1,-2)
27.51	3.2425	77.9	(2,0,0)
29.27	3.0508	2.4	(2,0,1)
29.76	3.0020	11.7	(0,0,3)
29.83	2.9950	24.9	(1,1,-2)
32.88	2.7242	5.8	(1,0,3)
33.93	2.6419	49.7	(2,1,1)
34.07	2.6313	35.6	(2,0,2)
34.14	2.6263	35.5	(2,1,-1)
34.15	2.6252	21.8	(0,1,3)
34.35	2.6105	69.1	(0,2,0)
34.77	2.5803	5.2	(0,1,-3)
35.62	2.5208	9.0	(0,2,1)
36.01	2.4940	1.5	(0,2,-1)

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Energy Properties

Formation Energy/atom

-2.21811

eV/atom

Energy/atom

-6.43772

eV/atom

Energy above Hull

0.0614

eV/atom

Uncorrected Energy

-6.0678

eV/atom

Volume/atom

11.73

Å³

c/a Ratio

1.3890

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9922

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013090

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

0.154

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

0.3971

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.182%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0462

smaller = more stable mixing

VEC

3.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.236

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7851

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhvr aaadzfut

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756517

Reference Citation

The crystal structure and related material properties of Na3CuBPO7 were obtained from the Materials Project database (MP-ID: mp-756517, 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_Na3CuBPO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48497200
_cell_length_b   5.22212200
_cell_length_c   9.00769480
_cell_angle_alpha   88.85557240
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3CuBPO7
_chemical_formula_sum   'Na6 Cu2 B2 P2 O14'
_cell_volume   304.98757218
_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  0.24069900  0.91885000  1.0
  Na  Na1  1  0.99893400  0.75389000  0.74112600  1.0
  Na  Na2  1  0.50106600  0.75389000  0.74112600  1.0
  Na  Na3  1  0.49893400  0.24611000  0.25887400  1.0
  Na  Na4  1  0.00106600  0.24611000  0.25887400  1.0
  Na  Na5  1  0.25000000  0.75930100  0.08115000  1.0
  Cu  Cu6  1  0.25000000  0.22561000  0.65769500  1.0
  Cu  Cu7  1  0.75000000  0.77439000  0.34230500  1.0
  B  B8  1  0.25000000  0.26385100  0.93512500  1.0
  B  B9  1  0.75000000  0.73614900  0.06487500  1.0
  P  P10  1  0.75000000  0.29680500  0.57797300  1.0
  P  P11  1  0.25000000  0.70319500  0.42202700  1.0
  O  O12  1  0.75000000  0.71428800  0.91591100  1.0
  O  O13  1  0.25000000  0.03217300  0.86270400  1.0
  O  O14  1  0.25000000  0.47252500  0.83714500  1.0
  O  O15  1  0.93732200  0.22064000  0.67929300  1.0
  O  O16  1  0.56267800  0.22064000  0.67929300  1.0
  O  O17  1  0.75000000  0.59281700  0.54805300  1.0
  O  O18  1  0.25000000  0.84566500  0.56929200  1.0
  O  O19  1  0.75000000  0.15433500  0.43070800  1.0
  O  O20  1  0.25000000  0.40718300  0.45194700  1.0
  O  O21  1  0.43732200  0.77936000  0.32070700  1.0
  O  O22  1  0.06267800  0.77936000  0.32070700  1.0
  O  O23  1  0.75000000  0.52747500  0.16285500  1.0
  O  O24  1  0.75000000  0.96782700  0.13729600  1.0
  O  O25  1  0.25000000  0.28571200  0.08408900  1.0

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