Na6Ni2As(CO4)4

High-Entropy Materials HEA

MP-ID: mp-781671 · Space group: Fd-3 (#203)

Materials Project API

Basic Information

Formula

Na6Ni2As(CO4)4

MP-ID

mp-781671

Elements

Sites

Density

3.0814

g/cm³

Volume

683.62

Å³

Cell a

9.8881

Cell b

9.8881

Cell c

9.8881

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
10.96	8.0736	6.1	(1,1,1)
17.94	4.9440	21.9	(2,1,1)
21.07	4.2163	100.0	(2,2,1)
22.02	4.0368	12.1	(2,2,2)
27.81	3.2081	5.7	(3,2,2)
33.29	2.6912	85.1	(3,3,3)
36.34	2.4720	72.3	(4,2,2)
38.07	2.3637	8.3	(4,3,2)
38.63	2.3306	1.8	(4,3,3)
40.81	2.2110	5.8	(4,3,1)
42.39	2.1325	8.5	(4,4,3)
42.90	2.1081	16.5	(4,4,2)
44.91	2.0184	6.2	(4,4,4)
46.37	1.9581	12.3	(5,3,3)
48.73	1.8687	11.8	(5,4,3)
50.11	1.8205	17.6	(5,4,4)
52.34	1.7480	14.0	(4,4,0)
53.65	1.7084	3.2	(5,5,3)
55.78	1.6480	6.2	(6,3,3)
57.04	1.6147	35.4	(6,4,3)
57.45	1.6041	13.6	(6,4,4)
60.70	1.5258	1.7	(6,5,3)
63.46	1.4659	15.4	(6,4,1)
65.39	1.4272	16.7	(6,6,4)

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Energy Properties

Formation Energy/atom

-1.83220

eV/atom

Energy/atom

-6.67262

eV/atom

Energy above Hull

0.0504

eV/atom

Uncorrected Energy

-6.1183

eV/atom

Volume/atom

11.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9303

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.138

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2279

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2085

J/mol·K

Ω Parameter

0.6205

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.844%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0016

smaller = more stable mixing

VEC

3.759

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.014

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7629

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwcvg aaaecprn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781671

Reference Citation

The crystal structure and related material properties of Na6Ni2As(CO4)4 were obtained from the Materials Project database (MP-ID: mp-781671, 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_Na6Ni2As(CO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88804546
_cell_length_b   9.88804546
_cell_length_c   9.88804546
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6Ni2As(CO4)4
_chemical_formula_sum   'Na12 Ni4 As2 C8 O32'
_cell_volume   683.62252784
_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  0.03482900  0.46517100  0.46517100  1.0
  Na  Na1  1  0.03482900  0.03482900  0.46517100  1.0
  Na  Na2  1  0.78482900  0.78482900  0.21517100  1.0
  Na  Na3  1  0.46517100  0.03482900  0.03482900  1.0
  Na  Na4  1  0.21517100  0.78482900  0.21517100  1.0
  Na  Na5  1  0.78482900  0.21517100  0.78482900  1.0
  Na  Na6  1  0.46517100  0.03482900  0.46517100  1.0
  Na  Na7  1  0.03482900  0.46517100  0.03482900  1.0
  Na  Na8  1  0.78482900  0.21517100  0.21517100  1.0
  Na  Na9  1  0.21517100  0.78482900  0.78482900  1.0
  Na  Na10  1  0.21517100  0.21517100  0.78482900  1.0
  Na  Na11  1  0.46517100  0.46517100  0.03482900  1.0
  Ni  Ni12  1  0.62500000  0.12500000  0.62500000  1.0
  Ni  Ni13  1  0.62500000  0.62500000  0.12500000  1.0
  Ni  Ni14  1  0.12500000  0.62500000  0.62500000  1.0
  Ni  Ni15  1  0.62500000  0.62500000  0.62500000  1.0
  As  As16  1  0.00000000  0.00000000  0.00000000  1.0
  As  As17  1  0.25000000  0.25000000  0.25000000  1.0
  C  C18  1  0.84081400  0.84081400  0.47755800  1.0
  C  C19  1  0.77244200  0.40918600  0.40918600  1.0
  C  C20  1  0.40918600  0.40918600  0.40918600  1.0
  C  C21  1  0.84081400  0.84081400  0.84081400  1.0
  C  C22  1  0.40918600  0.77244200  0.40918600  1.0
  C  C23  1  0.84081400  0.47755800  0.84081400  1.0
  C  C24  1  0.47755800  0.84081400  0.84081400  1.0
  C  C25  1  0.40918600  0.40918600  0.77244200  1.0
  O  O26  1  0.07100700  0.07100700  0.78698000  1.0
  O  O27  1  0.07100700  0.07100700  0.07100700  1.0
  O  O28  1  0.07100700  0.78698000  0.07100700  1.0
  O  O29  1  0.72504800  0.98355400  0.81681400  1.0
  O  O30  1  0.78698000  0.07100700  0.07100700  1.0
  O  O31  1  0.98355400  0.72504800  0.47458400  1.0
  O  O32  1  0.47458400  0.81681400  0.98355400  1.0
  O  O33  1  0.81681400  0.98355400  0.47458400  1.0
  O  O34  1  0.77541600  0.52495200  0.43318600  1.0
  O  O35  1  0.52495200  0.77541600  0.26644600  1.0
  O  O36  1  0.98355400  0.81681400  0.72504800  1.0
  O  O37  1  0.72504800  0.81681400  0.47458400  1.0
  O  O38  1  0.77541600  0.26644600  0.52495200  1.0
  O  O39  1  0.43318600  0.52495200  0.26644600  1.0
  O  O40  1  0.98355400  0.47458400  0.81681400  1.0
  O  O41  1  0.81681400  0.47458400  0.72504800  1.0
  O  O42  1  0.43318600  0.77541600  0.52495200  1.0
  O  O43  1  0.81681400  0.72504800  0.98355400  1.0
  O  O44  1  0.26644600  0.77541600  0.43318600  1.0
  O  O45  1  0.47458400  0.98355400  0.72504800  1.0
  O  O46  1  0.52495200  0.43318600  0.77541600  1.0
  O  O47  1  0.26644600  0.43318600  0.52495200  1.0
  O  O48  1  0.72504800  0.47458400  0.98355400  1.0
  O  O49  1  0.47458400  0.72504800  0.81681400  1.0
  O  O50  1  0.43318600  0.26644600  0.77541600  1.0
  O  O51  1  0.77541600  0.43318600  0.26644600  1.0
  O  O52  1  0.26644600  0.52495200  0.77541600  1.0
  O  O53  1  0.46302000  0.17899300  0.17899300  1.0
  O  O54  1  0.52495200  0.26644600  0.43318600  1.0
  O  O55  1  0.17899300  0.46302000  0.17899300  1.0
  O  O56  1  0.17899300  0.17899300  0.17899300  1.0
  O  O57  1  0.17899300  0.17899300  0.46302000  1.0

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