Na2CuAsCO7

High-Entropy Materials HEA

MP-ID: mp-771032 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Na2CuAsCO7

MP-ID

mp-771032

Elements

Sites

Density

3.1632

g/cm³

Volume

323.85

Å³

Cell a

6.6543

Cell b

5.2911

Cell c

9.1986

α Angle

89.34

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
9.62	9.1980	100.0	(0,0,1)
16.44	5.3914	10.6	(1,0,1)
19.26	4.6093	10.7	(0,1,1)
19.45	4.5633	6.3	(0,1,-1)
21.46	4.1413	1.5	(1,1,0)
23.48	3.7891	3.6	(1,1,1)
23.51	3.7833	2.2	(1,0,2)
23.64	3.7634	20.7	(1,1,-1)
25.52	3.4911	29.1	(0,1,2)
25.82	3.4512	9.2	(0,1,-2)
26.79	3.3272	25.7	(2,0,0)
28.53	3.1288	11.5	(2,0,1)
29.13	3.0660	1.3	(0,0,3)
29.15	3.0637	10.1	(1,1,-2)
31.77	2.8165	1.1	(2,1,0)
32.14	2.7846	2.0	(1,0,3)
33.21	2.6978	15.0	(2,1,1)
33.24	2.6957	14.4	(2,0,2)
33.33	2.6884	8.6	(2,1,-1)
33.61	2.6662	10.0	(0,1,3)
33.89	2.6454	21.3	(0,2,0)
33.96	2.6395	2.7	(0,1,-3)
35.19	2.5502	5.4	(0,2,1)
35.42	2.5345	3.7	(0,2,-1)

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Energy Properties

Formation Energy/atom

-1.71509

eV/atom

Energy/atom

-6.32505

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.9243

eV/atom

Volume/atom

13.49

Å³

c/a Ratio

1.3824

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012360

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

0.083

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

0.9536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.079%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9587

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.633

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7669

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhim aaadzdan

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771032

Reference Citation

The crystal structure and related material properties of Na2CuAsCO7 were obtained from the Materials Project database (MP-ID: mp-771032, 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_Na2CuAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65432600
_cell_length_b   5.29105700
_cell_length_c   9.19859535
_cell_angle_alpha   89.33511551
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CuAsCO7
_chemical_formula_sum   'Na4 Cu2 As2 C2 O14'
_cell_volume   323.84618526
_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  0.50425700  0.76940500  0.76562100  1.0
  Na  Na1  1  0.99574300  0.76940500  0.76562100  1.0
  Na  Na2  1  0.49574300  0.23059500  0.23437900  1.0
  Na  Na3  1  0.00425700  0.23059500  0.23437900  1.0
  Cu  Cu4  1  0.25000000  0.21737000  0.64953300  1.0
  Cu  Cu5  1  0.75000000  0.78263000  0.35046700  1.0
  As  As6  1  0.75000000  0.29649900  0.57400800  1.0
  As  As7  1  0.25000000  0.70350100  0.42599200  1.0
  C  C8  1  0.25000000  0.27304100  0.92630200  1.0
  C  C9  1  0.75000000  0.72695900  0.07369800  1.0
  O  O10  1  0.75000000  0.71696800  0.93642300  1.0
  O  O11  1  0.25000000  0.05915300  0.85825500  1.0
  O  O12  1  0.25000000  0.47218500  0.84201200  1.0
  O  O13  1  0.95216600  0.20626900  0.67919300  1.0
  O  O14  1  0.54783400  0.20626900  0.67919300  1.0
  O  O15  1  0.25000000  0.83828500  0.59428200  1.0
  O  O16  1  0.75000000  0.62344700  0.55201300  1.0
  O  O17  1  0.25000000  0.37655300  0.44798700  1.0
  O  O18  1  0.75000000  0.16171500  0.40571800  1.0
  O  O19  1  0.45216600  0.79373100  0.32080700  1.0
  O  O20  1  0.04783400  0.79373100  0.32080700  1.0
  O  O21  1  0.75000000  0.52781500  0.15798800  1.0
  O  O22  1  0.75000000  0.94084700  0.14174500  1.0
  O  O23  1  0.25000000  0.28303200  0.06357700  1.0

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