Na5Ni2P2(CO7)2

High-Entropy Materials HEA

MP-ID: mp-774867 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Na5Ni2P2(CO7)2

MP-ID

mp-774867

Elements

Sites

Density

2.9427

g/cm³

Volume

612.03

Å³

Cell a

6.5678

Cell b

10.2065

Cell c

10.4390

α Angle

119.00

β Angle

90.00

γ Angle

90.29

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
9.69	9.1303	1.2	(0,0,1)
9.91	8.9269	100.0	(0,1,0)
13.48	6.5677	1.1	(1,0,0)
16.61	5.3386	1.8	(1,0,-1)
16.71	5.3049	18.8	(1,-1,0)
16.76	5.2906	1.8	(1,-1,1)
16.81	5.2756	18.3	(1,1,0)
16.93	5.2385	1.8	(0,1,1)
17.00	5.2171	1.6	(0,1,-2)
17.38	5.1032	1.7	(0,2,-1)
19.44	4.5651	26.4	(0,0,2)
19.89	4.4634	3.9	(0,2,0)
19.97	4.4457	30.2	(0,2,-2)
21.75	4.0855	8.0	(1,-1,2)
21.76	4.0846	7.6	(1,1,-2)
24.14	3.6869	2.9	(1,-2,2)
24.17	3.6817	1.8	(1,2,0)
24.21	3.6763	6.7	(1,2,-2)
25.87	3.4437	26.4	(0,1,2)
26.68	3.3417	10.2	(0,3,-2)
27.16	3.2838	71.4	(2,0,0)
28.92	3.0877	1.3	(2,-1,0)
29.03	3.0761	1.2	(2,1,0)
29.95	2.9838	8.3	(1,-3,2)

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Energy Properties

Formation Energy/atom

-2.13497

eV/atom

Energy/atom

-6.80830

eV/atom

Energy above Hull

0.0287

eV/atom

Uncorrected Energy

-6.2203

eV/atom

Volume/atom

12.24

Å³

c/a Ratio

1.5894

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0116

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013090

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)

aaaedjxn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774867

Reference Citation

The crystal structure and related material properties of Na5Ni2P2(CO7)2 were obtained from the Materials Project database (MP-ID: mp-774867, 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   6.56776100
_cell_length_b   10.20654250
_cell_length_c   10.43895233
_cell_angle_alpha   118.99777366
_cell_angle_beta   89.99737642
_cell_angle_gamma   90.29194384
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Ni2P2(CO7)2
_chemical_formula_sum   'Na10 Ni4 P4 C4 O28'
_cell_volume   612.03211208
_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  0.48802000  0.26905000  0.26880100  1.0
  Na  Na1  1  0.01177400  0.26855900  0.26828800  1.0
  Na  Na2  1  0.99608000  0.73634200  0.24071100  1.0
  Na  Na3  1  0.50620600  0.73474500  0.23753600  1.0
  Na  Na4  1  0.74020800  0.91319500  0.06276500  1.0
  Na  Na5  1  0.74070200  0.91687300  0.57258100  1.0
  Na  Na6  1  0.25847800  0.07880800  0.92741400  1.0
  Na  Na7  1  0.01146200  0.26717400  0.75277900  1.0
  Na  Na8  1  0.48637400  0.26708600  0.75261100  1.0
  Na  Na9  1  0.97520600  0.72482000  0.73835200  1.0
  Ni  Ni10  1  0.75039000  0.34490700  0.06216500  1.0
  Ni  Ni11  1  0.25379900  0.65470200  0.44193400  1.0
  Ni  Ni12  1  0.75039700  0.34780900  0.56209300  1.0
  Ni  Ni13  1  0.25291300  0.65520900  0.93454800  1.0
  P  P14  1  0.24950200  0.41923700  0.06912800  1.0
  P  P15  1  0.75081600  0.57850000  0.43000600  1.0
  P  P16  1  0.25190100  0.42611100  0.57177500  1.0
  P  P17  1  0.75041300  0.58126400  0.93443900  1.0
  C  C18  1  0.24666600  0.93617600  0.11048100  1.0
  C  C19  1  0.24818700  0.93046400  0.61120300  1.0
  C  C20  1  0.74980400  0.06593300  0.38961200  1.0
  C  C21  1  0.75521500  0.06633200  0.88747900  1.0
  O  O22  1  0.74809200  0.12332200  0.03004000  1.0
  O  O23  1  0.06370600  0.31627900  0.05394100  1.0
  O  O24  1  0.43587200  0.31846900  0.05506100  1.0
  O  O25  1  0.75139200  0.42972000  0.28380800  1.0
  O  O26  1  0.25072800  0.46094300  0.44080800  1.0
  O  O27  1  0.75704700  0.54330200  0.06312100  1.0
  O  O28  1  0.24939500  0.56712900  0.21553700  1.0
  O  O29  1  0.93720100  0.68176900  0.44624200  1.0
  O  O30  1  0.56494900  0.67821000  0.44199300  1.0
  O  O31  1  0.25023400  0.84152500  0.16054300  1.0
  O  O32  1  0.24258000  0.83868300  0.66348700  1.0
  O  O33  1  0.25541500  0.86838400  0.46913000  1.0
  O  O34  1  0.75102500  0.92303600  0.30815100  1.0
  O  O35  1  0.76800000  0.92590700  0.80384200  1.0
  O  O36  1  0.24899900  0.07805800  0.19325400  1.0
  O  O37  1  0.24888100  0.07291000  0.69400400  1.0
  O  O38  1  0.74931900  0.12682500  0.53214500  1.0
  O  O39  1  0.74891700  0.15600100  0.33417000  1.0
  O  O40  1  0.74790000  0.16096600  0.83641800  1.0
  O  O41  1  0.06354500  0.32443300  0.55272400  1.0
  O  O42  1  0.43913200  0.32670800  0.55495200  1.0
  O  O43  1  0.74849100  0.43384000  0.78734600  1.0
  O  O44  1  0.24953000  0.45436400  0.93889100  1.0
  O  O45  1  0.75647000  0.54031600  0.55695000  1.0
  O  O46  1  0.24696600  0.57230400  0.71783800  1.0
  O  O47  1  0.56171200  0.68170900  0.95905400  1.0
  O  O48  1  0.93750000  0.68201900  0.94784500  1.0
  O  O49  1  0.24264300  0.87924700  0.96887100  1.0

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