Na5Ni2As(CO4)4

High-Entropy Materials HEA

MP-ID: mp-779754 · Space group: Fdd2 (#43)

Materials Project API

Basic Information

Formula

Na5Ni2As(CO4)4

MP-ID

mp-779754

Elements

Sites

Density

2.9155

g/cm³

Volume

696.33

Å³

Cell a

9.9592

Cell b

9.9523

Cell c

9.9354

α Angle

60.10

β Angle

60.03

γ Angle

59.86

Space Group

Fdd2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic F

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.89	8.1232	30.8	(1,0,0)
17.81	4.9796	37.6	(2,1,1)
17.82	4.9761	37.9	(1,0,-1)
17.86	4.9677	7.3	(1,1,2)
20.90	4.2506	100.0	(2,1,0)
20.95	4.2402	78.2	(2,0,1)
20.97	4.2359	76.3	(0,2,1)
21.88	4.0616	31.9	(2,0,0)
25.25	3.5271	1.5	(2,2,0)
25.34	3.5152	2.8	(2,0,2)
25.37	3.5102	2.3	(0,2,2)
27.61	3.2307	8.8	(3,1,1)
27.63	3.2287	8.1	(2,0,-1)
27.67	3.2242	6.1	(1,1,3)
31.10	2.8759	1.3	(1,1,-2)
31.15	2.8711	1.5	(3,0,1)
31.17	2.8690	1.6	(0,3,1)
33.00	2.7143	58.3	(3,2,0)
33.08	2.7077	8.9	(3,0,0)
33.10	2.7062	66.5	(3,1,3)
33.15	2.7028	64.3	(0,3,2)
36.07	2.4898	51.5	(4,2,2)
36.10	2.4880	52.2	(2,0,-2)
36.16	2.4838	49.0	(2,2,4)

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Energy Properties

Formation Energy/atom

-1.75816

eV/atom

Energy/atom

-6.72352

eV/atom

Energy above Hull

0.0674

eV/atom

Uncorrected Energy

-6.1495

eV/atom

Volume/atom

12.43

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017230

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

0.6831

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9642

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.899

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkpp aaaedish

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779754

Reference Citation

The crystal structure and related material properties of Na5Ni2As(CO4)4 were obtained from the Materials Project database (MP-ID: mp-779754, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Na5Ni2As(CO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.95923284
_cell_length_b   9.95225809
_cell_length_c   9.93538448
_cell_angle_alpha   60.10249329
_cell_angle_beta   60.03277886
_cell_angle_gamma   59.86472785
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Ni2As(CO4)4
_chemical_formula_sum   'Na10 Ni4 As2 C8 O32'
_cell_volume   696.32701917
_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  0.15559400  0.59815500  0.33238900  1.0
  Na  Na1  1  0.91710100  0.33559200  0.65297300  1.0
  Na  Na2  1  0.91761100  0.33613800  0.09440600  1.0
  Na  Na3  1  0.33559200  0.91710100  0.09433400  1.0
  Na  Na4  1  0.15566600  0.59702700  0.91440800  1.0
  Na  Na5  1  0.59815500  0.15559400  0.91386200  1.0
  Na  Na6  1  0.59702700  0.15566600  0.33289900  1.0
  Na  Na7  1  0.33969400  0.33969400  0.66030600  1.0
  Na  Na8  1  0.33613800  0.91761100  0.65184500  1.0
  Na  Na9  1  0.58969400  0.58969400  0.91030600  1.0
  Ni  Ni10  1  0.24781200  0.75251500  0.50015600  1.0
  Ni  Ni11  1  0.75048300  0.74984400  0.49748500  1.0
  Ni  Ni12  1  0.75251500  0.24781200  0.49951700  1.0
  Ni  Ni13  1  0.74984400  0.75048300  0.00218800  1.0
  As  As14  1  0.12349700  0.12349700  0.87650300  1.0
  As  As15  1  0.37349700  0.37349700  0.12650300  1.0
  C  C16  1  0.53491400  0.89144100  0.28664300  1.0
  C  C17  1  0.89144100  0.53491400  0.28700200  1.0
  C  C18  1  0.53506400  0.53490200  0.64511100  1.0
  C  C19  1  0.53490200  0.53506400  0.28492300  1.0
  C  C20  1  0.96335700  0.96299800  0.71508600  1.0
  C  C21  1  0.96299800  0.96335700  0.35855900  1.0
  C  C22  1  0.96507700  0.60488900  0.71509800  1.0
  C  C23  1  0.60488900  0.96507700  0.71493600  1.0
  O  O24  1  0.10617800  0.85011700  0.35219200  1.0
  O  O25  1  0.89816000  0.64778000  0.31032500  1.0
  O  O26  1  0.64778000  0.89816000  0.14373500  1.0
  O  O27  1  0.94114800  0.60087400  0.60048800  1.0
  O  O28  1  0.89780800  0.55848700  0.14382200  1.0
  O  O29  1  0.19526600  0.19556800  0.66452500  1.0
  O  O30  1  0.19556800  0.19526600  0.94464100  1.0
  O  O31  1  0.88607500  0.39792600  0.40450300  1.0
  O  O32  1  0.39792600  0.88607500  0.31149600  1.0
  O  O33  1  0.65027800  0.56024600  0.64644600  1.0
  O  O34  1  0.56024600  0.65027800  0.14303000  1.0
  O  O35  1  0.20637500  0.91200900  0.93994000  1.0
  O  O36  1  0.91200900  0.20637500  0.94167500  1.0
  O  O37  1  0.10626500  0.93967500  0.60222000  1.0
  O  O38  1  0.93967500  0.10626500  0.35184000  1.0
  O  O39  1  0.64951200  0.39251000  0.30885200  1.0
  O  O40  1  0.85011700  0.10617800  0.69151300  1.0
  O  O41  1  0.56018100  0.39231300  0.64870900  1.0
  O  O42  1  0.39231300  0.56018100  0.39879700  1.0
  O  O43  1  0.30535900  0.58547500  0.05443200  1.0
  O  O44  1  0.58547500  0.30535900  0.05473400  1.0
  O  O45  1  0.93850400  0.84549700  0.85207400  1.0
  O  O46  1  0.84549700  0.93850400  0.36392500  1.0
  O  O47  1  0.10697000  0.60355400  0.68975400  1.0
  O  O48  1  0.60355400  0.10697000  0.59972200  1.0
  O  O49  1  0.31006000  0.30832500  0.04362500  1.0
  O  O50  1  0.30832500  0.31006000  0.33799100  1.0
  O  O51  1  0.60087400  0.94114800  0.85749000  1.0
  O  O52  1  0.55848700  0.89780800  0.39988300  1.0
  O  O53  1  0.60129100  0.85120300  0.68981900  1.0
  O  O54  1  0.85120300  0.60129100  0.85768700  1.0
  O  O55  1  0.39251000  0.64951200  0.64912600  1.0

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