Na2CuPCO7

High-Entropy Materials HEA

MP-ID: mp-767534 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Na2CuPCO7

MP-ID

mp-767534

Elements

Sites

Density

2.9191

g/cm³

Volume

300.93

Å³

Cell a

6.4407

Cell b

5.1792

Cell c

9.0214

α Angle

89.88

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
9.80	9.0214	100.0	(0,0,1)
16.91	5.2418	36.9	(1,0,1)
19.68	4.5107	4.4	(0,0,2)
19.75	4.4957	7.3	(0,1,1)
19.78	4.4874	8.6	(0,1,-1)
22.02	4.0361	21.7	(1,1,0)
24.17	3.6819	10.9	(1,1,-1)
26.17	3.4051	32.0	(0,1,2)
26.23	3.3979	11.5	(0,1,-2)
27.70	3.2203	27.4	(2,0,0)
29.45	3.0329	6.4	(2,0,1)
29.71	3.0071	3.6	(0,0,3)
29.73	3.0053	5.8	(1,1,-2)
34.21	2.6209	17.0	(2,0,2)
34.25	2.6180	17.5	(2,1,1)
34.27	2.6163	14.4	(2,1,-1)
34.46	2.6030	11.2	(0,1,3)
34.52	2.5981	2.7	(0,1,-3)
34.64	2.5896	26.7	(0,2,0)
36.06	2.4905	6.6	(0,2,1)
36.11	2.4876	2.4	(0,2,-1)
37.32	2.4095	12.6	(1,1,-3)
38.48	2.3397	3.5	(2,1,2)
38.52	2.3374	2.2	(2,1,-2)

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Energy Properties

Formation Energy/atom

-2.03536

eV/atom

Energy/atom

-6.70743

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.3067

eV/atom

Volume/atom

12.54

Å³

c/a Ratio

1.4007

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1742

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2343

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2617

J/mol·K

Ω Parameter

0.4740

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.118%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9582

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.950

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7669

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzemu aaacypsd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-767534

Reference Citation

The crystal structure and related material properties of Na2CuPCO7 were obtained from the Materials Project database (MP-ID: mp-767534, 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_Na2CuPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44064600
_cell_length_b   5.17914800
_cell_length_c   9.02138570
_cell_angle_alpha   89.87724572
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CuPCO7
_chemical_formula_sum   'Na4 Cu2 P2 C2 O14'
_cell_volume   300.92620321
_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  0.50630000  0.76865500  0.75736600  1.0
  Na  Na1  1  0.99370000  0.76865500  0.75736600  1.0
  Na  Na2  1  0.49370000  0.23134500  0.24263400  1.0
  Na  Na3  1  0.00630000  0.23134500  0.24263400  1.0
  Cu  Cu4  1  0.25000000  0.22142900  0.64361200  1.0
  Cu  Cu5  1  0.75000000  0.77857100  0.35638800  1.0
  P  P6  1  0.75000000  0.29357300  0.57480300  1.0
  P  P7  1  0.25000000  0.70642700  0.42519700  1.0
  C  C8  1  0.25000000  0.27213000  0.92565400  1.0
  C  C9  1  0.75000000  0.72787000  0.07434600  1.0
  O  O10  1  0.75000000  0.71617200  0.93491100  1.0
  O  O11  1  0.25000000  0.05350700  0.85505200  1.0
  O  O12  1  0.25000000  0.47412400  0.84044300  1.0
  O  O13  1  0.94063400  0.21038800  0.66892600  1.0
  O  O14  1  0.55936600  0.21038800  0.66892600  1.0
  O  O15  1  0.25000000  0.83457700  0.57950000  1.0
  O  O16  1  0.75000000  0.59442400  0.55400600  1.0
  O  O17  1  0.25000000  0.40557600  0.44599400  1.0
  O  O18  1  0.75000000  0.16542300  0.42050000  1.0
  O  O19  1  0.44063400  0.78961200  0.33107400  1.0
  O  O20  1  0.05936600  0.78961200  0.33107400  1.0
  O  O21  1  0.75000000  0.52587600  0.15955700  1.0
  O  O22  1  0.75000000  0.94649300  0.14494800  1.0
  O  O23  1  0.25000000  0.28382800  0.06508900  1.0

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