Na2NiPCO7

High-Entropy Materials HEA

MP-ID: mp-774777 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Na2NiPCO7

MP-ID

mp-774777

Elements

Sites

Density

2.7968

g/cm³

Volume

616.65

Å³

Cell a

10.1094

Cell b

10.3583

Cell c

8.4906

α Angle

108.59

β Angle

72.61

γ Angle

60.96

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
10.03	8.8163	100.0	(1,1,0)
11.79	7.5034	1.5	(0,1,-1)
11.96	7.3974	1.4	(1,0,0)
16.55	5.3555	17.6	(1,1,1)
16.57	5.3490	18.9	(1,1,-1)
19.60	4.5281	13.0	(0,2,-1)
20.09	4.4193	18.1	(2,0,1)
20.14	4.4082	4.2	(2,2,0)
21.58	4.1179	9.6	(1,-1,0)
21.65	4.1046	9.3	(1,-1,2)
23.64	3.7641	1.0	(0,2,0)
24.06	3.6987	3.8	(2,0,0)
24.11	3.6912	7.8	(2,0,2)
26.16	3.4070	24.5	(1,3,-1)
26.47	3.3677	43.3	(0,0,2)
26.90	3.3147	10.2	(3,1,1)
28.36	3.1473	1.6	(1,1,2)
28.38	3.1447	2.9	(1,1,-2)
30.03	2.9755	3.4	(3,1,0)
30.06	2.9727	5.0	(3,1,2)
30.42	2.9388	6.4	(3,3,0)
33.09	2.7069	11.2	(0,2,1)
33.21	2.6977	8.9	(0,2,-3)
33.42	2.6815	9.2	(2,0,-1)

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Energy Properties

Formation Energy/atom

-2.07440

eV/atom

Energy/atom

-6.88655

eV/atom

Energy above Hull

0.0253

eV/atom

Uncorrected Energy

-6.2741

eV/atom

Volume/atom

12.85

Å³

c/a Ratio

0.8399

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2343

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2617

J/mol·K

Ω Parameter

0.4556

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.041%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9575

smaller = more stable mixing

VEC

4.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.127

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7669

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeghfd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774777

Reference Citation

The crystal structure and related material properties of Na2NiPCO7 were obtained from the Materials Project database (MP-ID: mp-774777, 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

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Raw CIF Data

# generated using pymatgen
data_Na2NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.10938065
_cell_length_b   10.35833806
_cell_length_c   8.49061971
_cell_angle_alpha   108.58873439
_cell_angle_beta   72.61374093
_cell_angle_gamma   60.96234466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiPCO7
_chemical_formula_sum   'Na8 Ni4 P4 C4 O28'
_cell_volume   616.65098285
_cell_formula_units_Z   4
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  0.74941500  0.98678300  0.48593600  1.0
  Na  Na1  1  0.99360400  0.75324500  0.00783700  1.0
  Na  Na2  1  0.74547500  0.51999500  0.51033300  1.0
  Na  Na3  1  0.50305800  0.75993200  0.98894600  1.0
  Na  Na4  1  0.76598100  0.30973600  0.76942800  1.0
  Na  Na5  1  0.25636900  0.48134900  0.46513300  1.0
  Na  Na6  1  0.01940400  0.23836400  0.98998000  1.0
  Na  Na7  1  0.25661500  0.00008700  0.51161500  1.0
  Ni  Ni8  1  0.83495000  0.81703500  0.75522200  1.0
  Ni  Ni9  1  0.65982300  0.68827600  0.24666000  1.0
  Ni  Ni10  1  0.33945600  0.31261300  0.75943900  1.0
  Ni  Ni11  1  0.16032400  0.19011400  0.25128800  1.0
  P  P12  1  0.47409600  0.94812000  0.75284100  1.0
  P  P13  1  0.97734400  0.44334500  0.74907600  1.0
  P  P14  1  0.02264100  0.55826900  0.24984400  1.0
  P  P15  1  0.52648900  0.05138100  0.24903600  1.0
  C  C16  1  0.94525700  0.98278600  0.74918200  1.0
  C  C17  1  0.55561400  0.52095200  0.25225800  1.0
  C  C18  1  0.45022400  0.47734800  0.74427600  1.0
  C  C19  1  0.05308200  0.02223200  0.25129800  1.0
  O  O20  1  0.99408300  0.94019100  0.25478500  1.0
  O  O21  1  0.70237200  0.96589000  0.06123500  1.0
  O  O22  1  0.98327600  0.58843600  0.74623900  1.0
  O  O23  1  0.84995700  0.68928000  0.25499700  1.0
  O  O24  1  0.64329100  0.81541200  0.75021600  1.0
  O  O25  1  0.51907400  0.90441700  0.25115600  1.0
  O  O26  1  0.48651600  0.83865800  0.56715200  1.0
  O  O27  1  0.79956500  0.52124200  0.93279600  1.0
  O  O28  1  0.98295800  0.33540600  0.56709300  1.0
  O  O29  1  0.19823600  0.97545800  0.25240400  1.0
  O  O30  1  0.70351500  0.47634100  0.24749200  1.0
  O  O31  1  0.47435600  0.66229600  0.24782400  1.0
  O  O32  1  0.97347100  0.16524300  0.25017500  1.0
  O  O33  1  0.50823800  0.56190500  0.74743800  1.0
  O  O34  1  0.50264100  0.43526600  0.25561200  1.0
  O  O35  1  0.02139100  0.84274000  0.75497600  1.0
  O  O36  1  0.53385600  0.33293700  0.74203700  1.0
  O  O37  1  0.30463100  0.52421900  0.74507200  1.0
  O  O38  1  0.80371100  0.03091700  0.74295300  1.0
  O  O39  1  0.00893400  0.66569900  0.43729500  1.0
  O  O40  1  0.18652300  0.48940800  0.06336700  1.0
  O  O41  1  0.51800500  0.15547000  0.43281100  1.0
  O  O42  1  0.48073500  0.09146300  0.74460600  1.0
  O  O43  1  0.35300900  0.18346700  0.26028500  1.0
  O  O44  1  0.14312500  0.31187700  0.75077800  1.0
  O  O45  1  0.02130200  0.40845200  0.24930200  1.0
  O  O46  1  0.30149500  0.02677100  0.93990700  1.0
  O  O47  1  0.00333000  0.06811000  0.75052600  1.0

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