Na2NiPCO7

高熵材料 HEA

MP-ID: mp-850019 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Na2NiPCO7

MP-ID

mp-850019

Elements

Sites

Density

2.8424

g/cm³

Volume

606.76

Å³

Cell a

8.9247

Cell b

5.1620

Cell c

13.1751

α Angle

90.13

β Angle

90.44

γ Angle

88.61

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
9.91	8.9218	100.0	(1,0,0)
12.02	7.3611	1.1	(1,0,1)
16.67	5.3189	18.3	(1,0,-2)
16.79	5.2800	17.7	(1,0,2)
17.18	5.1604	1.1	(0,1,0)
19.66	4.5148	12.3	(1,1,0)
19.90	4.4609	4.1	(2,0,0)
20.09	4.4208	17.2	(1,-1,0)
21.86	4.0665	9.2	(0,1,-2)
21.90	4.0582	9.8	(0,1,2)
24.22	3.6741	4.2	(1,-1,-2)
24.27	3.6674	8.1	(1,-1,2)
26.09	3.4160	26.8	(2,1,0)
26.73	3.3349	10.2	(2,-1,0)
27.07	3.2937	41.3	(0,0,4)
28.82	3.0976	2.5	(1,0,-4)
28.97	3.0822	2.4	(1,0,4)
29.98	2.9806	4.2	(2,-1,-2)
30.05	2.9739	6.2	(3,0,0)
30.09	2.9701	4.4	(2,-1,2)
33.59	2.6682	9.2	(1,1,-4)
33.70	2.6595	10.2	(2,0,-4)
33.78	2.6536	10.5	(1,1,4)
33.91	2.6437	8.3	(1,-1,-4)

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Energy Properties

Formation Energy/atom

-2.06655

eV/atom

Energy/atom

-6.87870

eV/atom

Energy above Hull

0.0332

eV/atom

Uncorrected Energy

-6.2662

eV/atom

Volume/atom

12.64

Å³

c/a Ratio

1.4763

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.167

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)

aaaedsfr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850019

Reference Citation

The crystal structure and related material properties of Na2NiPCO7 were obtained from the Materials Project database (MP-ID: mp-850019, 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_Na2NiPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.92465347
_cell_length_b   5.16197126
_cell_length_c   13.17509371
_cell_angle_alpha   90.13247821
_cell_angle_beta   90.44361320
_cell_angle_gamma   88.60795980
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiPCO7
_chemical_formula_sum   'Na8 Ni4 P4 C4 O28'
_cell_volume   606.76213255
_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  0.25667400  0.24643600  0.00630800  1.0
  Na  Na1  1  0.24976300  0.24205400  0.24425400  1.0
  Na  Na2  1  0.25350100  0.24553000  0.50490200  1.0
  Na  Na3  1  0.26326800  0.24999900  0.74308500  1.0
  Na  Na4  1  0.74840900  0.75704400  0.25718700  1.0
  Na  Na5  1  0.75495400  0.76143100  0.50000700  1.0
  Na  Na6  1  0.73367300  0.74907800  0.98707500  1.0
  Na  Na7  1  0.90798700  0.21186000  0.85769000  1.0
  Ni  Ni8  1  0.35294900  0.78312800  0.37528300  1.0
  Ni  Ni9  1  0.34699200  0.78189700  0.87475900  1.0
  Ni  Ni10  1  0.64941300  0.21696700  0.12547700  1.0
  Ni  Ni11  1  0.65233900  0.21485500  0.62834100  1.0
  P  P12  1  0.42260800  0.71446400  0.12507800  1.0
  P  P13  1  0.42393100  0.71840000  0.62525700  1.0
  P  P14  1  0.57844100  0.28563000  0.37650500  1.0
  P  P15  1  0.57655800  0.28673400  0.87505600  1.0
  C  C16  1  0.07501500  0.71929600  0.37456400  1.0
  C  C17  1  0.07111900  0.71388500  0.87781200  1.0
  C  C18  1  0.93318200  0.28217400  0.62329400  1.0
  C  C19  1  0.92563700  0.28430500  0.12517800  1.0
  O  O20  1  0.06525100  0.30985700  0.12273100  1.0
  O  O21  1  0.07242900  0.31949300  0.62534200  1.0
  O  O22  1  0.13780100  0.94436100  0.37362400  1.0
  O  O23  1  0.12671300  0.94601400  0.87542300  1.0
  O  O24  1  0.17014000  0.52405100  0.37409900  1.0
  O  O25  1  0.16982200  0.52175700  0.87402500  1.0
  O  O26  1  0.32586000  0.79161800  0.53094600  1.0
  O  O27  1  0.32505900  0.79001400  0.03164200  1.0
  O  O28  1  0.32980300  0.79063500  0.21970500  1.0
  O  O29  1  0.32790500  0.79722800  0.71843900  1.0
  O  O30  1  0.42456600  0.15275900  0.37541900  1.0
  O  O31  1  0.42669400  0.14347700  0.87646700  1.0
  O  O32  1  0.45289300  0.41244800  0.12477100  1.0
  O  O33  1  0.45352400  0.41742800  0.62539100  1.0
  O  O34  1  0.54886300  0.58769400  0.37636100  1.0
  O  O35  1  0.53844600  0.58227400  0.88084300  1.0
  O  O36  1  0.57496200  0.85590800  0.62278100  1.0
  O  O37  1  0.57570200  0.84889900  0.12417200  1.0
  O  O38  1  0.67231300  0.22342600  0.78087300  1.0
  O  O39  1  0.67988100  0.21153900  0.96709900  1.0
  O  O40  1  0.67247200  0.20871100  0.28239000  1.0
  O  O41  1  0.67253600  0.20886000  0.47121600  1.0
  O  O42  1  0.82949300  0.47815400  0.12589000  1.0
  O  O43  1  0.83365600  0.46966400  0.62340200  1.0
  O  O44  1  0.87588300  0.05419300  0.62539400  1.0
  O  O45  1  0.86333300  0.05820700  0.12536600  1.0
  O  O46  1  0.93214200  0.67624700  0.88309500  1.0
  O  O47  1  0.93511900  0.69398400  0.37606400  1.0

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