Na5Ni2P2(CO7)2

High-Entropy Materials HEA

MP-ID: mp-775738 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Na5Ni2P2(CO7)2

MP-ID

mp-775738

Elements

Sites

Density

2.9071

g/cm³

Volume

619.52

Å³

Cell a

6.6273

Cell b

10.2507

Cell c

10.4406

α Angle

60.86

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic P

Stability

Packing Fraction

0.5240

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
9.70	9.1195	1.7	(0,0,1)
9.88	8.9536	100.0	(0,1,0)
9.92	8.9185	2.0	(0,1,1)
16.54	5.3611	3.0	(1,0,1)
16.64	5.3268	33.9	(1,1,0)
16.67	5.3194	1.2	(1,1,1)
17.30	5.1253	1.6	(0,2,1)
19.47	4.5598	14.2	(0,0,2)
19.83	4.4768	5.3	(0,2,0)
19.91	4.4592	16.4	(0,2,2)
21.62	4.1103	1.7	(1,1,-1)
21.68	4.1000	16.6	(1,1,2)
24.05	3.6997	10.3	(1,2,2)
25.89	3.4417	27.1	(0,1,-2)
26.56	3.3556	10.7	(0,3,2)
26.91	3.3136	49.6	(2,0,0)
28.73	3.1076	3.5	(2,1,0)
28.74	3.1062	1.0	(2,1,1)
29.84	2.9938	12.0	(1,3,2)
29.94	2.9846	7.8	(0,3,0)
33.43	2.6806	29.4	(2,0,2)
33.65	2.6634	29.0	(2,2,0)
33.70	2.6597	24.8	(2,2,2)
34.23	2.6199	18.3	(0,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-2.15643

eV/atom

Energy/atom

-6.82976

eV/atom

Energy above Hull

0.0072

eV/atom

Uncorrected Energy

-6.2418

eV/atom

Volume/atom

12.39

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.560

Element Family

Metalloid-Nonmetal

Solute Fraction

0.440

Interstitial Fraction

0.160

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2528

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4155

J/mol·K

Ω Parameter

0.4049

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.763%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0013

smaller = more stable mixing

VEC

3.960

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.775

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7784

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjwi aaaedhrm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775738

Reference Citation

The crystal structure and related material properties of Na5Ni2P2(CO7)2 were obtained from the Materials Project database (MP-ID: mp-775738, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Na5Ni2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62726700
_cell_length_b   10.25069200
_cell_length_c   10.44057039
_cell_angle_alpha   60.86409876
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Ni2P2(CO7)2
_chemical_formula_sum   'Na10 Ni4 P4 C4 O28'
_cell_volume   619.52457327
_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  0.48622300  0.73872300  0.99597300  1.0
  Na  Na1  1  0.01377700  0.73872300  0.99597300  1.0
  Na  Na2  1  0.98622300  0.26127700  0.00402700  1.0
  Na  Na3  1  0.51377700  0.26127700  0.00402700  1.0
  Na  Na4  1  0.75000000  0.08398000  0.81467000  1.0
  Na  Na5  1  0.25000000  0.91602000  0.18533000  1.0
  Na  Na6  1  0.00553600  0.74499600  0.51029600  1.0
  Na  Na7  1  0.49446400  0.74499600  0.51029600  1.0
  Na  Na8  1  0.99446400  0.25500400  0.48970400  1.0
  Na  Na9  1  0.50553600  0.25500400  0.48970400  1.0
  Ni  Ni10  1  0.75000000  0.64696200  0.81756300  1.0
  Ni  Ni11  1  0.25000000  0.35303800  0.18243700  1.0
  Ni  Ni12  1  0.75000000  0.65054000  0.31484700  1.0
  Ni  Ni13  1  0.25000000  0.34946000  0.68515300  1.0
  P  P14  1  0.25000000  0.57862000  0.81593700  1.0
  P  P15  1  0.75000000  0.42138000  0.18406300  1.0
  P  P16  1  0.25000000  0.57980200  0.31755500  1.0
  P  P17  1  0.75000000  0.42019800  0.68244500  1.0
  C  C18  1  0.25000000  0.06928100  0.86232600  1.0
  C  C19  1  0.25000000  0.07196000  0.34930900  1.0
  C  C20  1  0.75000000  0.93071900  0.13767400  1.0
  C  C21  1  0.75000000  0.92804000  0.65069100  1.0
  O  O22  1  0.75000000  0.86147600  0.79470100  1.0
  O  O23  1  0.06160900  0.67343300  0.80597900  1.0
  O  O24  1  0.43839100  0.67343300  0.80597900  1.0
  O  O25  1  0.75000000  0.57218900  0.03902600  1.0
  O  O26  1  0.25000000  0.54919700  0.18385000  1.0
  O  O27  1  0.75000000  0.45080300  0.81615000  1.0
  O  O28  1  0.25000000  0.42781100  0.96097400  1.0
  O  O29  1  0.93839100  0.32656700  0.19402100  1.0
  O  O30  1  0.56160900  0.32656700  0.19402100  1.0
  O  O31  1  0.25000000  0.16310700  0.91375800  1.0
  O  O32  1  0.25000000  0.16013300  0.40547000  1.0
  O  O33  1  0.25000000  0.13852400  0.20529900  1.0
  O  O34  1  0.75000000  0.07202000  0.05060300  1.0
  O  O35  1  0.75000000  0.06992300  0.57747100  1.0
  O  O36  1  0.25000000  0.92798000  0.94939700  1.0
  O  O37  1  0.25000000  0.93007700  0.42252900  1.0
  O  O38  1  0.75000000  0.87179200  0.27936000  1.0
  O  O39  1  0.75000000  0.83689300  0.08624200  1.0
  O  O40  1  0.75000000  0.83986700  0.59453000  1.0
  O  O41  1  0.06358700  0.67877300  0.30429500  1.0
  O  O42  1  0.43641300  0.67877300  0.30429500  1.0
  O  O43  1  0.75000000  0.57183500  0.53878000  1.0
  O  O44  1  0.25000000  0.54822400  0.68225700  1.0
  O  O45  1  0.75000000  0.45177600  0.31774300  1.0
  O  O46  1  0.25000000  0.42816500  0.46122000  1.0
  O  O47  1  0.56358700  0.32122700  0.69570500  1.0
  O  O48  1  0.93641300  0.32122700  0.69570500  1.0
  O  O49  1  0.25000000  0.12820800  0.72064000  1.0

Get direct link