Na2NiPCO7

High-Entropy Materials HEA

MP-ID: mp-774776 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Na2NiPCO7

MP-ID

mp-774776

Elements

Sites

Density

2.8088

g/cm³

Volume

614.01

Å³

Cell a

8.4132

Cell b

8.4541

Cell c

8.9118

α Angle

90.97

β Angle

91.65

γ Angle

104.21

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
9.93	8.9053	100.0	(0,0,1)
10.85	8.1509	2.7	(1,0,0)
14.87	5.9565	1.1	(0,1,1)
14.98	5.9131	1.4	(1,0,1)
16.57	5.3509	17.8	(1,-1,-1)
16.69	5.3113	18.2	(1,-1,1)
17.13	5.1763	1.0	(1,1,0)
19.51	4.5494	13.2	(1,1,-1)
19.94	4.4527	4.0	(0,0,2)
20.16	4.4045	16.6	(1,1,1)
21.69	4.0964	9.1	(0,2,0)
21.81	4.0755	9.7	(2,0,0)
24.14	3.6871	4.0	(0,2,1)
24.33	3.6590	7.3	(2,0,1)
25.90	3.4395	24.8	(1,1,-2)
26.79	3.3276	41.3	(2,-2,0)
26.89	3.3151	9.7	(1,1,2)
28.56	3.1250	2.8	(2,-2,-1)
28.71	3.1092	2.1	(2,-2,1)
30.00	2.9783	3.8	(0,2,2)
30.11	2.9684	5.9	(0,0,3)
30.23	2.9566	4.6	(2,0,2)
33.35	2.6867	10.7	(1,-3,1)
33.37	2.6849	8.9	(3,-1,-1)

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Energy Properties

Formation Energy/atom

-2.06421

eV/atom

Energy/atom

-6.87636

eV/atom

Energy above Hull

0.0355

eV/atom

Uncorrected Energy

-6.2639

eV/atom

Volume/atom

12.79

Å³

c/a Ratio

1.0593

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

0.009770

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)

aaaecokh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774776

Reference Citation

The crystal structure and related material properties of Na2NiPCO7 were obtained from the Materials Project database (MP-ID: mp-774776, 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   8.41318700
_cell_length_b   8.45412486
_cell_length_c   8.91174538
_cell_angle_alpha   90.96506096
_cell_angle_beta   91.65482798
_cell_angle_gamma   104.21347690
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiPCO7
_chemical_formula_sum   'Na8 Ni4 P4 C4 O28'
_cell_volume   614.01044775
_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  0.88612700  0.86573400  0.26455400  1.0
  Na  Na1  1  0.38308800  0.37561000  0.24977200  1.0
  Na  Na2  1  0.61598900  0.13679400  0.26602400  1.0
  Na  Na3  1  0.12326300  0.63323700  0.24736100  1.0
  Na  Na4  1  0.89280100  0.38120800  0.73812100  1.0
  Na  Na5  1  0.59417500  0.63038800  0.73744400  1.0
  Na  Na6  1  0.12936900  0.13111200  0.74415400  1.0
  Na  Na7  1  0.75273800  0.01851000  0.91067900  1.0
  Ni  Ni8  1  0.98540400  0.23284100  0.34885800  1.0
  Ni  Ni9  1  0.48532100  0.73713700  0.35248800  1.0
  Ni  Ni10  1  0.02187300  0.76634000  0.65270600  1.0
  Ni  Ni11  1  0.51826800  0.26266700  0.65096300  1.0
  P  P12  1  0.76610300  0.51684200  0.42390500  1.0
  P  P13  1  0.26512700  0.01368000  0.42495400  1.0
  P  P14  1  0.73593100  0.98406100  0.57746700  1.0
  P  P15  1  0.23107500  0.47942300  0.57702100  1.0
  C  C16  1  0.52165900  0.76773400  0.07907800  1.0
  C  C17  1  0.01124900  0.26189300  0.07265000  1.0
  C  C18  1  0.98079900  0.73640300  0.92524100  1.0
  C  C19  1  0.48748100  0.23500000  0.92552700  1.0
  O  O20  1  0.96170600  0.72181200  0.06445800  1.0
  O  O21  1  0.47562700  0.22282400  0.06547100  1.0
  O  O22  1  0.40681800  0.65782900  0.13995500  1.0
  O  O23  1  0.89833600  0.15092600  0.13754800  1.0
  O  O24  1  0.61600500  0.86950400  0.17660500  1.0
  O  O25  1  0.11167100  0.36239800  0.16445000  1.0
  O  O26  1  0.32292900  0.88492800  0.32971800  1.0
  O  O27  1  0.82308500  0.38681600  0.32995100  1.0
  O  O28  1  0.63640900  0.57553200  0.32761300  1.0
  O  O29  1  0.13898800  0.07397100  0.32436900  1.0
  O  O30  1  0.80675300  0.05139600  0.42693100  1.0
  O  O31  1  0.29922700  0.55308500  0.42703800  1.0
  O  O32  1  0.91657800  0.66673700  0.45901300  1.0
  O  O33  1  0.41559500  0.16329400  0.46008000  1.0
  O  O34  1  0.58992800  0.83286500  0.54051500  1.0
  O  O35  1  0.08356300  0.32665700  0.54047500  1.0
  O  O36  1  0.19175900  0.94698000  0.57409600  1.0
  O  O37  1  0.69623600  0.44893400  0.57578000  1.0
  O  O38  1  0.86238400  0.92725500  0.68092900  1.0
  O  O39  1  0.16037200  0.59630000  0.67458900  1.0
  O  O40  1  0.68219400  0.11585400  0.67326700  1.0
  O  O41  1  0.36136600  0.42114800  0.67227600  1.0
  O  O42  1  0.88553400  0.64143100  0.82442500  1.0
  O  O43  1  0.39103800  0.13879200  0.82816900  1.0
  O  O44  1  0.60287100  0.34455700  0.86377400  1.0
  O  O45  1  0.09504100  0.84833400  0.86796200  1.0
  O  O46  1  0.54303000  0.77722000  0.94023400  1.0
  O  O47  1  0.01516100  0.26389800  0.93101600  1.0

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