Na5Co2As(CO4)4

High-Entropy Materials HEA

MP-ID: mp-779756 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

Na5Co2As(CO4)4

MP-ID

mp-779756

Elements

Sites

Density

2.8666

g/cm³

Volume

708.77

Å³

Cell a

10.0230

Cell b

10.0165

Cell c

9.9843

α Angle

60.15

β Angle

60.08

γ Angle

59.77

Space Group

F222

Point Group

222

Crystal System

Orthorhombic

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
10.83	8.1713	26.7	(1,0,0)
12.45	7.1101	2.9	(1,1,0)
12.53	7.0646	3.6	(1,0,1)
12.55	7.0554	3.6	(0,1,1)
17.70	5.0114	42.5	(2,1,1)
17.71	5.0081	42.3	(1,0,-1)
17.77	4.9922	8.8	(1,-1,0)
20.74	4.2820	100.0	(2,1,0)
20.84	4.2621	73.6	(2,0,1)
20.86	4.2580	75.5	(1,-1,-1)
21.75	4.0856	34.3	(2,0,0)
25.21	3.5323	1.8	(2,0,2)
25.25	3.5277	2.3	(0,2,2)
27.43	3.2511	8.4	(3,1,1)
27.45	3.2493	8.7	(2,0,-1)
27.53	3.2405	4.8	(2,-1,0)
28.25	3.1585	1.0	(2,-1,1)
30.98	2.8865	1.3	(3,0,1)
31.00	2.8847	1.1	(2,-1,-1)
32.74	2.7352	62.3	(3,2,0)
32.88	2.7238	10.1	(3,0,0)
32.93	2.7197	65.7	(3,0,2)
32.97	2.7165	67.5	(1,-2,-2)
35.84	2.5057	48.7	(4,2,2)

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Energy Properties

Formation Energy/atom

-1.77282

eV/atom

Energy/atom

-6.83485

eV/atom

Energy above Hull

0.0670

eV/atom

Uncorrected Energy

-6.3253

eV/atom

Volume/atom

12.66

Å³

c/a Ratio

0.9961

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.2003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2129

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0842

J/mol·K

Ω Parameter

0.7039

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.297%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9660

smaller = more stable mixing

VEC

3.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.588

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabumqg aaaeghit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779756

Reference Citation

The crystal structure and related material properties of Na5Co2As(CO4)4 were obtained from the Materials Project database (MP-ID: mp-779756, 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_Na5Co2As(CO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.02301376
_cell_length_b   10.01654409
_cell_length_c   9.98430602
_cell_angle_alpha   60.14923859
_cell_angle_beta   60.08485749
_cell_angle_gamma   59.76590392
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Co2As(CO4)4
_chemical_formula_sum   'Na10 Co4 As2 C8 O32'
_cell_volume   708.77435254
_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  0.96355800  0.96355800  0.53644200  1.0
  Na  Na1  1  0.96368500  0.53631500  0.53631500  1.0
  Na  Na2  1  0.53618700  0.96381300  0.53618700  1.0
  Na  Na3  1  0.71547600  0.28452400  0.28452400  1.0
  Na  Na4  1  0.96381300  0.53618700  0.96381300  1.0
  Na  Na5  1  0.28471000  0.71529000  0.28471000  1.0
  Na  Na6  1  0.53644200  0.53644200  0.96355800  1.0
  Na  Na7  1  0.53631500  0.96368500  0.96368500  1.0
  Na  Na8  1  0.71529000  0.28471000  0.71529000  1.0
  Na  Na9  1  0.28452400  0.71547600  0.71547600  1.0
  Co  Co10  1  0.12706200  0.12723300  0.12052100  1.0
  Co  Co11  1  0.12052100  0.62518400  0.12706200  1.0
  Co  Co12  1  0.62518400  0.12052100  0.12723300  1.0
  Co  Co13  1  0.12723300  0.12706200  0.62518400  1.0
  As  As14  1  0.50000000  0.50000000  0.50000000  1.0
  As  As15  1  0.75000000  0.75000000  0.75000000  1.0
  C  C16  1  0.98723700  0.33779500  0.33812900  1.0
  C  C17  1  0.91210900  0.91350000  0.26417000  1.0
  C  C18  1  0.91350000  0.91210900  0.91022200  1.0
  C  C19  1  0.91022200  0.26417000  0.91350000  1.0
  C  C20  1  0.33779500  0.98723700  0.33683900  1.0
  C  C21  1  0.33683900  0.33812900  0.33779500  1.0
  C  C22  1  0.33812900  0.33683900  0.98723700  1.0
  C  C23  1  0.26417000  0.91022200  0.91210900  1.0
  O  O24  1  0.98001800  0.22642900  0.48187600  1.0
  O  O25  1  0.02475400  0.77056600  0.26803700  1.0
  O  O26  1  0.99263600  0.47566200  0.30998000  1.0
  O  O27  1  0.94157300  0.02474000  0.26768000  1.0
  O  O28  1  0.98048800  0.31294600  0.22592700  1.0
  O  O29  1  0.58562700  0.29019600  0.56241900  1.0
  O  O30  1  0.56241900  0.56175800  0.58562700  1.0
  O  O31  1  0.76996100  0.94405400  0.26734800  1.0
  O  O32  1  0.01863800  0.26734800  0.94405400  1.0
  O  O33  1  0.94405400  0.76996100  0.01863800  1.0
  O  O34  1  0.29019600  0.58562700  0.56175800  1.0
  O  O35  1  0.56175800  0.56241900  0.29019600  1.0
  O  O36  1  0.31294600  0.98048800  0.48063900  1.0
  O  O37  1  0.48063900  0.22592700  0.31294600  1.0
  O  O38  1  0.02474000  0.94157300  0.76600700  1.0
  O  O39  1  0.76600700  0.26768000  0.02474000  1.0
  O  O40  1  0.22172200  0.30998000  0.47566200  1.0
  O  O41  1  0.47566200  0.99263600  0.22172200  1.0
  O  O42  1  0.77056600  0.02475400  0.93664300  1.0
  O  O43  1  0.93664300  0.26803700  0.77056600  1.0
  O  O44  1  0.67857400  0.67892300  0.96040000  1.0
  O  O45  1  0.96040000  0.68210200  0.67857400  1.0
  O  O46  1  0.22642900  0.98001800  0.31167700  1.0
  O  O47  1  0.31167700  0.48187600  0.22642900  1.0
  O  O48  1  0.48187600  0.31167700  0.98001800  1.0
  O  O49  1  0.68210200  0.96040000  0.67892300  1.0
  O  O50  1  0.67892300  0.67857400  0.68210200  1.0
  O  O51  1  0.26803700  0.93664300  0.02475400  1.0
  O  O52  1  0.30998000  0.22172200  0.99263600  1.0
  O  O53  1  0.26768000  0.76600700  0.94157300  1.0
  O  O54  1  0.22592700  0.48063900  0.98048800  1.0
  O  O55  1  0.26734800  0.01863800  0.76996100  1.0

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