Na5Ni2P2(CO7)2

High-Entropy Materials HEA

MP-ID: mp-774778 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Na5Ni2P2(CO7)2

MP-ID

mp-774778

Elements

Sites

Density

2.9418

g/cm³

Volume

612.21

Å³

Cell a

8.4069

Cell b

8.4177

Cell c

10.1812

α Angle

107.41

β Angle

107.75

γ Angle

103.36

Space Group

Point Group

Crystal System

Triclinic

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
9.95	8.8916	100.0	(0,0,1)
11.78	7.5103	2.4	(0,1,0)
12.00	7.3748	2.0	(1,0,-1)
13.42	6.5997	1.1	(1,-1,0)
16.69	5.3112	18.8	(1,-1,-1)
16.77	5.2877	18.2	(1,-1,1)
17.00	5.2141	1.6	(1,1,-1)
18.31	4.8453	1.5	(1,0,1)
18.66	4.7550	1.0	(1,0,-2)
18.70	4.7442	1.0	(0,1,-2)
19.49	4.5556	26.3	(1,1,0)
19.97	4.4458	4.0	(0,0,2)
19.99	4.4422	29.9	(1,1,-2)
21.71	4.0937	7.6	(0,2,-1)
21.73	4.0890	8.0	(2,0,-1)
22.54	3.9448	1.2	(2,-1,-1)
24.14	3.6874	2.7	(2,0,-2)
24.17	3.6829	6.8	(0,2,-2)
24.19	3.6793	1.8	(1,-1,2)
25.96	3.4323	25.8	(1,1,1)
26.72	3.3358	10.4	(1,1,-3)
27.02	3.2998	71.7	(2,-2,0)
28.82	3.0983	1.3	(2,-2,-1)
28.90	3.0890	1.1	(2,-2,1)

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Energy Properties

Formation Energy/atom

-2.13649

eV/atom

Energy/atom

-6.80982

eV/atom

Energy above Hull

0.0271

eV/atom

Uncorrected Energy

-6.2218

eV/atom

Volume/atom

12.24

Å³

c/a Ratio

1.2111

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013070

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 (1)

aaaeekdg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774778

Reference Citation

The crystal structure and related material properties of Na5Ni2P2(CO7)2 were obtained from the Materials Project database (MP-ID: mp-774778, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Na5Ni2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.40690100
_cell_length_b   8.41764743
_cell_length_c   10.18118159
_cell_angle_alpha   107.40831387
_cell_angle_beta   107.75332799
_cell_angle_gamma   103.35538251
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Ni2P2(CO7)2
_chemical_formula_sum   'Na10 Ni4 P4 C4 O28'
_cell_volume   612.20644913
_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  0.48579900  0.97389200  0.73089100  1.0
  Na  Na1  1  0.72545700  0.73771800  0.73047800  1.0
  Na  Na2  1  0.77410500  0.75079000  0.27105500  1.0
  Na  Na3  1  0.05613600  0.79653700  0.08475300  1.0
  Na  Na4  1  0.56855600  0.30921900  0.08554200  1.0
  Na  Na5  1  0.94151600  0.20134600  0.92110600  1.0
  Na  Na6  1  0.24074300  0.25219700  0.73267300  1.0
  Na  Na7  1  0.00412800  0.49143800  0.73202500  1.0
  Na  Na8  1  0.26314800  0.25682700  0.27054200  1.0
  Na  Na9  1  0.50982300  0.01399700  0.26455800  1.0
  Ni  Ni10  1  0.06218500  0.81427900  0.65350400  1.0
  Ni  Ni11  1  0.42965200  0.68435400  0.34454600  1.0
  Ni  Ni12  1  0.56332700  0.31187600  0.65305400  1.0
  Ni  Ni13  1  0.93752800  0.19219000  0.34482000  1.0
  P  P14  1  0.19474100  0.94591400  0.42174200  1.0
  P  P15  1  0.69093900  0.44103900  0.41990400  1.0
  P  P16  1  0.30099800  0.55400000  0.57608500  1.0
  P  P17  1  0.80810500  0.05685300  0.58167200  1.0
  C  C18  1  0.23718400  0.98744300  0.93612100  1.0
  C  C19  1  0.26396700  0.51303000  0.06711700  1.0
  C  C20  1  0.73347100  0.48803400  0.93170700  1.0
  C  C21  1  0.76682300  0.01250200  0.06542800  1.0
  O  O22  1  0.68303200  0.93212600  0.92347500  1.0
  O  O23  1  0.91516900  0.97867000  0.68224500  1.0
  O  O24  1  0.83747100  0.58806700  0.56632700  1.0
  O  O25  1  0.43358200  0.68446400  0.53856600  1.0
  O  O26  1  0.06571100  0.82312300  0.45967100  1.0
  O  O27  1  0.65984300  0.90659500  0.43098500  1.0
  O  O28  1  0.27868800  0.83851200  0.32256400  1.0
  O  O29  1  0.57985900  0.52125700  0.31870200  1.0
  O  O30  1  0.75826900  0.32349300  0.31823400  1.0
  O  O31  1  0.71778400  0.96452100  0.16077200  1.0
  O  O32  1  0.21367900  0.45844800  0.16023600  1.0
  O  O33  1  0.40359400  0.65862400  0.13182200  1.0
  O  O34  1  0.91033800  0.15322900  0.12297100  1.0
  O  O35  1  0.81163200  0.57314100  0.07336000  1.0
  O  O36  1  0.18035100  0.42991600  0.92482100  1.0
  O  O37  1  0.09464900  0.84461800  0.87666500  1.0
  O  O38  1  0.59248500  0.34116300  0.87013400  1.0
  O  O39  1  0.78989000  0.53680200  0.83832800  1.0
  O  O40  1  0.29032800  0.04118100  0.84387500  1.0
  O  O41  1  0.22483200  0.66544300  0.67320700  1.0
  O  O42  1  0.41408200  0.47855200  0.67457500  1.0
  O  O43  1  0.72736800  0.16222600  0.67979700  1.0
  O  O44  1  0.34240300  0.09190200  0.56980000  1.0
  O  O45  1  0.93566100  0.18568100  0.54504400  1.0
  O  O46  1  0.55871600  0.31439400  0.45669800  1.0
  O  O47  1  0.15738900  0.40637400  0.43020500  1.0
  O  O48  1  0.08865800  0.02191500  0.31860400  1.0
  O  O49  1  0.31926200  0.07329700  0.07932100  1.0

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