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Na7(NiO2)10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760203 · Space group: P-1 (#2)

Basic Information

Formula
Na7(NiO2)10
MP-ID
mp-760203
Elements
3
Sites
37
Density
4.6239
g/cm³
Volume
383.48
ų
Cell a
2.9160
Å
Cell b
10.8794
Å
Cell c
12.7022
Å
α Angle
107.74
°
β Angle
91.59
°
γ Angle
91.13
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.84 6.8937 1.0 (0,1,1)
16.43 5.3939 100.0 (0,2,-1)
26.06 3.4193 1.4 (0,1,3)
33.22 2.6970 15.6 (0,4,-2)
35.72 2.5138 8.5 (1,-1,-2)
37.06 2.4257 8.6 (1,1,-3)
37.09 2.4237 6.7 (1,1,2)
37.18 2.4180 6.6 (0,0,5)
37.98 2.3693 7.4 (1,-1,3)
38.37 2.3457 1.1 (0,3,-5)
38.82 2.3201 5.9 (0,2,4)
41.92 2.1552 27.1 (1,-3,-1)
42.90 2.1081 21.7 (0,2,-6)
43.50 2.0803 23.2 (1,3,1)
45.38 1.9984 1.3 (1,3,-4)
45.80 1.9811 1.6 (1,-3,4)
47.16 1.9271 2.2 (0,4,3)
53.52 1.7123 5.1 (1,-5,0)
54.08 1.6958 6.2 (0,4,-7)
55.16 1.6652 5.0 (1,5,0)
58.33 1.5819 6.4 (1,5,-5)
58.38 1.5808 6.7 (1,-5,5)
60.07 1.5403 6.0 (0,6,2)
63.90 1.4568 6.9 (2,0,0)
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Energy Properties

Formation Energy/atom
-1.20909
eV/atom
Energy/atom
-5.69970
eV/atom
Energy above Hull
0.0068
eV/atom
Uncorrected Energy
-8.4808
eV/atom
Volume/atom
10.36
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.0033
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.018260
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.541
Element Family
Metalloid-Nonmetal
Solute Fraction
0.459
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0011
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3235
J/mol·K
Ω Parameter
0.9553
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.626%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0175
smaller = more stable mixing
VEC
5.054
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.939
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9113
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.499
Family
O-rich Multi-Component
Matrix Element
O · 0.541

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-760203
Reference Citation

The crystal structure and related material properties of Na7(NiO2)10 were obtained from the Materials Project database (MP-ID: mp-760203, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Na7(NiO2)10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91603609
_cell_length_b   10.87937036
_cell_length_c   12.70218784
_cell_angle_alpha   107.74489942
_cell_angle_beta   91.59498530
_cell_angle_gamma   91.12551700
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na7(NiO2)10
_chemical_formula_sum   'Na7 Ni10 O20'
_cell_volume   383.48390000
_cell_formula_units_Z   1
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  0.00308778  0.91157864  0.83124923  1.0
  Na  Na1  1  0.48907632  0.38242598  0.76952127  1.0
  Na  Na2  1  -0.00000000  0.50000000  0.00000000  1.0
  Na  Na3  1  0.99691222  0.08842136  0.16875077  1.0
  Na  Na4  1  0.51092368  0.61757402  0.23047873  1.0
  Na  Na5  1  0.50932293  0.21094617  0.42081211  1.0
  Na  Na6  1  0.49067707  0.78905383  0.57918789  1.0
  Ni  Ni7  1  0.00211089  0.20301141  0.89793874  1.0
  Ni  Ni8  1  0.99788911  0.79698859  0.10206126  1.0
  Ni  Ni9  1  0.49535272  0.69286022  0.90184971  1.0
  Ni  Ni10  1  0.50464728  0.30713978  0.09815029  1.0
  Ni  Ni11  1  0.00538927  0.39830784  0.30011589  1.0
  Ni  Ni12  1  -0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni13  1  0.49878455  0.90576973  0.30095560  1.0
  Ni  Ni14  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni15  1  -0.00538927  0.60169216  0.69988411  1.0
  Ni  Ni16  1  0.50121545  0.09423027  0.69904440  1.0
  O  O17  1  0.50897878  0.72182225  0.75742511  1.0
  O  O18  1  0.02340170  0.56928050  0.83778575  1.0
  O  O19  1  0.03147935  0.18900698  0.03885052  1.0
  O  O20  1  0.49588446  0.08003678  0.84265587  1.0
  O  O21  1  0.49263633  0.67244627  0.04988301  1.0
  O  O22  1  0.02760093  0.78253970  0.24390607  1.0
  O  O23  1  0.50736367  0.32755373  0.95011699  1.0
  O  O24  1  0.97239907  0.21746030  0.75609393  1.0
  O  O25  1  0.96852065  0.81099302  0.96114948  1.0
  O  O26  1  0.50411554  0.91996322  0.15734413  1.0
  O  O27  1  0.49102122  0.27817775  0.24257489  1.0
  O  O28  1  0.03181888  0.37597083  0.43933665  1.0
  O  O29  1  0.48692429  0.88735909  0.44312771  1.0
  O  O30  1  0.03077186  0.96769833  0.63790787  1.0
  O  O31  1  0.51884862  0.51394885  0.35697791  1.0
  O  O32  1  0.97659830  0.43071950  0.16221425  1.0
  O  O33  1  0.96922814  0.03230167  0.36209213  1.0
  O  O34  1  0.51307571  0.11264091  0.55687229  1.0
  O  O35  1  0.96818112  0.62402917  0.56066335  1.0
  O  O36  1  0.48115138  0.48605115  0.64302209  1.0
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