Na6SiNi2(CO4)4

High-Entropy Materials HEA

MP-ID: mp-770501 · Space group: Fd-3 (#203)

Materials Project API

Basic Information

Formula

Na6SiNi2(CO4)4

MP-ID

mp-770501

Elements

Sites

Density

2.8642

g/cm³

Volume

681.14

Å³

Cell a

9.8761

Cell b

9.8761

Cell c

9.8761

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

Cubic 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
10.97	8.0638	46.3	(1,1,1)
17.96	4.9380	4.0	(2,1,1)
21.10	4.2112	85.2	(2,2,1)
22.05	4.0319	17.1	(2,2,2)
25.51	3.4917	8.0	(2,2,0)
31.38	2.8510	6.0	(3,3,2)
33.33	2.6879	100.0	(3,3,3)
36.39	2.4690	71.4	(4,2,2)
38.12	2.3608	23.9	(4,3,2)
38.68	2.3278	2.6	(4,3,3)
40.86	2.2084	7.0	(4,3,1)
42.44	2.1299	4.7	(4,4,3)
42.95	2.1056	23.8	(4,4,2)
44.97	2.0160	3.4	(4,4,4)
46.43	1.9558	24.6	(4,4,1)
48.79	1.8664	6.4	(5,4,3)
50.17	1.8183	11.0	(5,4,4)
52.41	1.7459	13.8	(4,4,0)
53.72	1.7063	12.0	(5,5,3)
54.15	1.6937	1.6	(5,5,4)
55.86	1.6460	10.9	(6,3,3)
57.11	1.6128	35.2	(6,4,3)
57.53	1.6021	21.1	(6,4,4)
59.17	1.5616	1.5	(6,4,2)

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Energy Properties

Formation Energy/atom

-1.93105

eV/atom

Energy/atom

-6.79751

eV/atom

Energy above Hull

0.0630

eV/atom

Uncorrected Energy

-6.2432

eV/atom

Volume/atom

11.74

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.4695

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015370

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

0.172

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

0.5674

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.836%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0074

smaller = more stable mixing

VEC

3.793

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.602

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7629

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwbwd aaaeceia

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770501

Reference Citation

The crystal structure and related material properties of Na6SiNi2(CO4)4 were obtained from the Materials Project database (MP-ID: mp-770501, 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_Na6SiNi2(CO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87608405
_cell_length_b   9.87608405
_cell_length_c   9.87608405
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6SiNi2(CO4)4
_chemical_formula_sum   'Na12 Si2 Ni4 C8 O32'
_cell_volume   681.14462439
_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  0.03686500  0.46313500  0.46313500  1.0
  Na  Na1  1  0.03686500  0.03686500  0.46313500  1.0
  Na  Na2  1  0.03686500  0.46313500  0.03686500  1.0
  Na  Na3  1  0.46313500  0.03686500  0.46313500  1.0
  Na  Na4  1  0.78686500  0.21313500  0.21313500  1.0
  Na  Na5  1  0.78686500  0.78686500  0.21313500  1.0
  Na  Na6  1  0.46313500  0.46313500  0.03686500  1.0
  Na  Na7  1  0.46313500  0.03686500  0.03686500  1.0
  Na  Na8  1  0.21313500  0.78686500  0.21313500  1.0
  Na  Na9  1  0.78686500  0.21313500  0.78686500  1.0
  Na  Na10  1  0.21313500  0.21313500  0.78686500  1.0
  Na  Na11  1  0.21313500  0.78686500  0.78686500  1.0
  Si  Si12  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si13  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni14  1  0.12500000  0.62500000  0.62500000  1.0
  Ni  Ni15  1  0.62500000  0.12500000  0.62500000  1.0
  Ni  Ni16  1  0.62500000  0.62500000  0.62500000  1.0
  Ni  Ni17  1  0.62500000  0.62500000  0.12500000  1.0
  C  C18  1  0.84072000  0.84072000  0.47784000  1.0
  C  C19  1  0.84072000  0.84072000  0.84072000  1.0
  C  C20  1  0.84072000  0.47784000  0.84072000  1.0
  C  C21  1  0.47784000  0.84072000  0.84072000  1.0
  C  C22  1  0.77216000  0.40928000  0.40928000  1.0
  C  C23  1  0.40928000  0.77216000  0.40928000  1.0
  C  C24  1  0.40928000  0.40928000  0.40928000  1.0
  C  C25  1  0.40928000  0.40928000  0.77216000  1.0
  O  O26  1  0.06763400  0.06763400  0.79709700  1.0
  O  O27  1  0.06763400  0.06763400  0.06763400  1.0
  O  O28  1  0.06763400  0.79709700  0.06763400  1.0
  O  O29  1  0.79709700  0.06763400  0.06763400  1.0
  O  O30  1  0.98383400  0.72396000  0.47498200  1.0
  O  O31  1  0.81722300  0.98383400  0.47498200  1.0
  O  O32  1  0.98383400  0.81722300  0.72396000  1.0
  O  O33  1  0.72396000  0.81722300  0.47498200  1.0
  O  O34  1  0.98383400  0.47498200  0.81722300  1.0
  O  O35  1  0.81722300  0.47498200  0.72396000  1.0
  O  O36  1  0.72396000  0.98383400  0.81722300  1.0
  O  O37  1  0.81722300  0.72396000  0.98383400  1.0
  O  O38  1  0.47498200  0.98383400  0.72396000  1.0
  O  O39  1  0.72396000  0.47498200  0.98383400  1.0
  O  O40  1  0.47498200  0.72396000  0.81722300  1.0
  O  O41  1  0.77501800  0.43277700  0.26616600  1.0
  O  O42  1  0.47498200  0.81722300  0.98383400  1.0
  O  O43  1  0.77501800  0.52604000  0.43277700  1.0
  O  O44  1  0.52604000  0.77501800  0.26616600  1.0
  O  O45  1  0.77501800  0.26616600  0.52604000  1.0
  O  O46  1  0.43277700  0.52604000  0.26616600  1.0
  O  O47  1  0.52604000  0.26616600  0.43277700  1.0
  O  O48  1  0.43277700  0.77501800  0.52604000  1.0
  O  O49  1  0.26616600  0.77501800  0.43277700  1.0
  O  O50  1  0.52604000  0.43277700  0.77501800  1.0
  O  O51  1  0.26616600  0.43277700  0.52604000  1.0
  O  O52  1  0.43277700  0.26616600  0.77501800  1.0
  O  O53  1  0.26616600  0.52604000  0.77501800  1.0
  O  O54  1  0.45290300  0.18236600  0.18236600  1.0
  O  O55  1  0.18236600  0.45290300  0.18236600  1.0
  O  O56  1  0.18236600  0.18236600  0.18236600  1.0
  O  O57  1  0.18236600  0.18236600  0.45290300  1.0

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