Na2NiPCO7
High-Entropy Materials HEAMP-ID: mp-774660 · Space group: P1 (#1)
Basic Information
Formula
Na2NiPCO7
MP-ID
mp-774660
Elements
5
Sites
48
Density
2.8298
g/cm³
Volume
609.47
ų
Cell a
5.1486
Å
Cell b
11.0742
Å
Cell c
11.1707
Å
α Angle
73.19
°
β Angle
88.65
°
γ Angle
88.76
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.34 | 10.6000 | 1.1 | (0,1,0) |
| 9.91 | 8.9257 | 100.0 | (0,1,1) |
| 16.58 | 5.3459 | 18.2 | (0,0,2) |
| 16.73 | 5.3000 | 17.5 | (0,2,0) |
| 17.23 | 5.1465 | 1.1 | (1,0,0) |
| 19.67 | 4.5138 | 12.7 | (1,1,1) |
| 19.89 | 4.4629 | 4.5 | (0,2,2) |
| 20.16 | 4.4051 | 17.7 | (1,-1,-1) |
| 21.84 | 4.0687 | 9.3 | (1,-1,1) |
| 21.88 | 4.0626 | 10.0 | (1,1,-1) |
| 24.22 | 3.6745 | 3.9 | (1,0,-2) |
| 24.29 | 3.6640 | 7.7 | (1,-2,0) |
| 26.06 | 3.4197 | 26.1 | (1,2,2) |
| 26.81 | 3.3257 | 10.0 | (1,-2,-2) |
| 26.89 | 3.3155 | 41.9 | (0,2,-2) |
| 28.64 | 3.1172 | 2.6 | (0,1,-3) |
| 28.81 | 3.0989 | 2.3 | (0,3,-1) |
| 29.99 | 2.9796 | 4.1 | (1,-1,-3) |
| 30.03 | 2.9752 | 6.3 | (0,3,3) |
| 30.13 | 2.9660 | 4.5 | (1,-3,-1) |
| 33.44 | 2.6797 | 9.3 | (1,-1,3) |
| 33.53 | 2.6730 | 9.8 | (0,0,4) |
| 33.63 | 2.6646 | 10.6 | (1,3,-1) |
| 33.79 | 2.6530 | 8.6 | (1,1,-3) |
Energy Properties
Formation Energy/atom
-2.08032
eV/atom
Energy/atom
-6.89247
eV/atom
Energy above Hull
0.0194
eV/atom
Uncorrected Energy
-6.2800
eV/atom
Volume/atom
12.70
ų
c/a Ratio
2.1697
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9991
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.006560
μB/ų
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
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-774660
Reference Citation
The crystal structure and related material properties of Na2NiPCO7 were obtained from the Materials Project database (MP-ID: mp-774660, 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 5.14857400
_cell_length_b 11.07423468
_cell_length_c 11.17065211
_cell_angle_alpha 73.19497280
_cell_angle_beta 88.64773197
_cell_angle_gamma 88.75992648
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2NiPCO7
_chemical_formula_sum 'Na8 Ni4 P4 C4 O28'
_cell_volume 609.46892619
_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 0.24327800 0.13203100 0.11945200 1.0
Na Na1 1 0.74934900 0.35219500 0.37937300 1.0
Na Na2 1 0.75690700 0.63111000 0.11577500 1.0
Na Na3 1 0.21252700 0.31466900 0.59544400 1.0
Na Na4 1 0.24903300 0.63826900 0.62337700 1.0
Na Na5 1 0.24798200 0.37295100 0.88864900 1.0
Na Na6 1 0.24442300 0.86875100 0.38490900 1.0
Na Na7 1 0.75872300 0.87355800 0.87740300 1.0
Ni Ni8 1 0.78058900 0.04829800 0.29849100 1.0
Ni Ni9 1 0.21950100 0.45029300 0.19985300 1.0
Ni Ni10 1 0.78013800 0.55153600 0.80116100 1.0
Ni Ni11 1 0.21679900 0.95668400 0.69807100 1.0
P P12 1 0.71702300 0.33549600 0.08547200 1.0
P P13 1 0.28435800 0.16294000 0.41251200 1.0
P P14 1 0.71929400 0.83826000 0.58710800 1.0
P P15 1 0.28501300 0.66726500 0.91562800 1.0
C C16 1 0.28513700 0.08825600 0.83917600 1.0
C C17 1 0.28671500 0.58758200 0.33831800 1.0
C C18 1 0.71746500 0.91194900 0.16282600 1.0
C C19 1 0.71214700 0.41338900 0.65825800 1.0
O O20 1 0.78993300 0.19342900 0.12940600 1.0
O O21 1 0.13945200 0.08882500 0.33728600 1.0
O O22 1 0.41446900 0.35099400 0.10284100 1.0
O O23 1 0.58129400 0.14818400 0.38659000 1.0
O O24 1 0.85375500 0.41039000 0.16307900 1.0
O O25 1 0.20880100 0.61900500 0.05648200 1.0
O O26 1 0.22285100 0.11883800 0.55385400 1.0
O O27 1 0.21521500 0.30671500 0.37149700 1.0
O O28 1 0.48152400 0.53977100 0.28904700 1.0
O O29 1 0.47291600 0.03867200 0.78803000 1.0
O O30 1 0.05684600 0.06216900 0.80672300 1.0
O O31 1 0.06063200 0.55614100 0.30710700 1.0
O O32 1 0.68416100 0.34804500 0.58350900 1.0
O O33 1 0.68832000 0.84440500 0.09138700 1.0
O O34 1 0.32017000 0.15797000 0.90843900 1.0
O O35 1 0.31219200 0.65513900 0.41028300 1.0
O O36 1 0.94368600 0.94179000 0.19517300 1.0
O O37 1 0.94095900 0.44124400 0.69053800 1.0
O O38 1 0.51431900 0.45756200 0.70898200 1.0
O O39 1 0.52399800 0.96036800 0.21271400 1.0
O O40 1 0.78862100 0.38466700 0.94481200 1.0
O O41 1 0.79138300 0.88176400 0.44583600 1.0
O O42 1 0.78745900 0.69494000 0.63315800 1.0
O O43 1 0.15041900 0.59078200 0.83897000 1.0
O O44 1 0.41863300 0.85523000 0.60424500 1.0
O O45 1 0.58646800 0.65257400 0.90058300 1.0
O O46 1 0.86295000 0.91108700 0.66316500 1.0
O O47 1 0.20624400 0.80873000 0.86976800 1.0
