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NaCo11O17

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-775864 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
NaCo11O17
MP-ID
mp-775864
Elements
3
Sites
58
Density
4.8099
g/cm³
Volume
651.28
ų
Cell a
5.7175
Å
Cell b
5.7175
Å
Cell c
23.0050
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.69 11.5025 100.0 (0,0,0,2)
15.41 5.7512 24.2 (0,0,0,4)
18.33 4.8407 1.7 (1,0,-1,1)
19.52 4.5480 10.5 (1,0,-1,2)
21.36 4.1597 4.5 (1,0,-1,3)
23.71 3.7524 1.2 (1,0,-1,4)
29.46 3.0316 2.3 (1,0,-1,6)
31.10 2.8756 1.7 (0,0,0,8)
31.29 2.8588 10.5 (2,-1,-1,0)
32.70 2.7382 32.1 (1,0,-1,7)
35.05 2.5600 18.8 (2,-1,-1,4)
36.12 2.4867 2.0 (1,0,-1,8)
36.29 2.4758 5.1 (2,0,-2,0)
36.50 2.4615 5.7 (2,-2,0,1)
36.50 2.4615 11.4 (2,0,-2,1)
37.15 2.4203 1.4 (2,0,-2,2)
38.20 2.3560 4.6 (2,-2,0,3)
38.20 2.3560 9.3 (2,0,-2,3)
39.31 2.2918 18.5 (2,-1,-1,6)
39.68 2.2713 2.6 (1,0,-1,9)
41.42 2.1802 3.8 (2,0,-2,5)
43.37 2.0863 3.1 (1,0,-1,10)
43.51 2.0799 8.6 (2,0,-2,6)
45.89 1.9774 1.3 (2,-2,0,7)
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Energy Properties

Formation Energy/atom
-1.27336
eV/atom
Energy/atom
-6.92593
eV/atom
Energy above Hull
0.0341
eV/atom
Uncorrected Energy
-5.9019
eV/atom
Volume/atom
11.23
ų
c/a Ratio
4.0236

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
31.9896
μB
Mag. Ordering
FM
Mag. Sites
36
Magnetization/Volume
0.049120
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.586
Element Family
Metalloid-Nonmetal
Solute Fraction
0.414
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7969
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6254
J/mol·K
Ω Parameter
5.7855
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.652%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8248
smaller = more stable mixing
VEC
5.793
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.819
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7254
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.591
Family
O-rich Multi-Component
Matrix Element
O · 0.586

Related Tasks

Related computation task IDs (2)
aaabziyt aaaecxrn

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-775864
Reference Citation

The crystal structure and related material properties of NaCo11O17 were obtained from the Materials Project database (MP-ID: mp-775864, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_NaCo11O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71751814
_cell_length_b   5.71751814
_cell_length_c   23.00497700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000166
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCo11O17
_chemical_formula_sum   'Na2 Co22 O34'
_cell_volume   651.27968349
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.75000000  1.0
  Na  Na1  1  0.66666700  0.33333300  0.25000000  1.0
  Co  Co2  1  0.16449900  0.83550100  0.60283200  1.0
  Co  Co3  1  0.16449900  0.83550100  0.89716800  1.0
  Co  Co4  1  0.33333300  0.66666700  0.17209300  1.0
  Co  Co5  1  0.33333300  0.66666700  0.02425600  1.0
  Co  Co6  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co7  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co8  1  0.33333300  0.66666700  0.32790700  1.0
  Co  Co9  1  0.33333300  0.66666700  0.47574400  1.0
  Co  Co10  1  0.16449900  0.32899800  0.60283200  1.0
  Co  Co11  1  0.16449900  0.32899800  0.89716800  1.0
  Co  Co12  1  0.32899800  0.16449900  0.10283200  1.0
  Co  Co13  1  0.32899800  0.16449900  0.39716800  1.0
  Co  Co14  1  0.67100200  0.83550100  0.60283200  1.0
  Co  Co15  1  0.67100200  0.83550100  0.89716800  1.0
  Co  Co16  1  0.83550100  0.67100200  0.39716800  1.0
  Co  Co17  1  0.83550100  0.67100200  0.10283200  1.0
  Co  Co18  1  0.66666700  0.33333300  0.67209300  1.0
  Co  Co19  1  0.66666700  0.33333300  0.82790700  1.0
  Co  Co20  1  0.66666700  0.33333300  0.52425600  1.0
  Co  Co21  1  0.66666700  0.33333300  0.97574400  1.0
  Co  Co22  1  0.83550100  0.16449900  0.39716800  1.0
  Co  Co23  1  0.83550100  0.16449900  0.10283200  1.0
  O  O24  1  0.14827400  0.85172600  0.05369000  1.0
  O  O25  1  0.98500900  0.49250500  0.35326700  1.0
  O  O26  1  0.01499100  0.50749500  0.64673300  1.0
  O  O27  1  0.98500900  0.49250500  0.14673300  1.0
  O  O28  1  0.14827400  0.85172600  0.44631000  1.0
  O  O29  1  0.01499100  0.50749500  0.85326700  1.0
  O  O30  1  0.14827400  0.29654700  0.44631000  1.0
  O  O31  1  0.33333300  0.66666700  0.25000000  1.0
  O  O32  1  0.00000000  0.00000000  0.14455600  1.0
  O  O33  1  0.00000000  0.00000000  0.35544400  1.0
  O  O34  1  0.00000000  0.00000000  0.64455600  1.0
  O  O35  1  0.00000000  0.00000000  0.85544400  1.0
  O  O36  1  0.33333300  0.66666700  0.55956900  1.0
  O  O37  1  0.33333300  0.66666700  0.94043100  1.0
  O  O38  1  0.14827400  0.29654700  0.05369000  1.0
  O  O39  1  0.29654700  0.14827400  0.55369000  1.0
  O  O40  1  0.29654700  0.14827400  0.94631000  1.0
  O  O41  1  0.50749500  0.49250500  0.14673300  1.0
  O  O42  1  0.50749500  0.49250500  0.35326700  1.0
  O  O43  1  0.49250500  0.50749500  0.64673300  1.0
  O  O44  1  0.49250500  0.50749500  0.85326700  1.0
  O  O45  1  0.70345300  0.85172600  0.05369000  1.0
  O  O46  1  0.70345300  0.85172600  0.44631000  1.0
  O  O47  1  0.50749500  0.01499100  0.14673300  1.0
  O  O48  1  0.50749500  0.01499100  0.35326700  1.0
  O  O49  1  0.49250500  0.98500900  0.64673300  1.0
  O  O50  1  0.66666700  0.33333300  0.44043100  1.0
  O  O51  1  0.49250500  0.98500900  0.85326700  1.0
  O  O52  1  0.66666700  0.33333300  0.75000000  1.0
  O  O53  1  0.66666700  0.33333300  0.05956900  1.0
  O  O54  1  0.85172600  0.70345300  0.94631000  1.0
  O  O55  1  0.85172600  0.70345300  0.55369000  1.0
  O  O56  1  0.85172600  0.14827400  0.94631000  1.0
  O  O57  1  0.85172600  0.14827400  0.55369000  1.0
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