Na2CoO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779078 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Na2CoO3

MP-ID

mp-779078

Elements

Sites

Density

3.8387

g/cm³

Volume

264.58

Å³

Cell a

5.3403

Cell b

5.3403

Cell c

10.9316

α Angle

84.90

β Angle

84.90

γ Angle

120.39

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
16.48	5.3775	66.6	(0,0,2)
19.15	4.6339	3.0	(1,-1,0)
19.51	4.5503	15.0	(1,0,0)
19.97	4.4469	4.8	(1,0,1)
20.87	4.2557	11.2	(1,-1,1)
22.37	3.9741	3.8	(1,0,-1)
23.56	3.7761	10.0	(1,0,2)
25.37	3.5104	2.4	(1,-1,2)
27.58	3.2338	4.6	(1,0,-2)
31.55	2.8355	1.4	(1,-1,3)
33.32	2.6888	18.9	(0,0,4)
33.99	2.6379	7.8	(2,-1,1)
34.34	2.6116	3.7	(1,1,0)
35.42	2.5342	14.6	(1,1,2)
35.51	2.5282	28.8	(2,-1,-1)
40.35	2.2354	100.0	(2,-1,3)
41.03	2.1996	47.4	(1,1,-2)
46.68	1.9459	1.4	(2,-2,3)
50.77	1.7983	1.8	(2,0,-3)
52.20	1.7522	8.2	(2,-1,5)
52.47	1.7440	1.2	(3,-1,1)
53.08	1.7253	4.0	(1,1,-4)
53.56	1.7111	1.8	(2,1,0)
53.90	1.7011	2.1	(2,0,5)

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Energy Properties

Formation Energy/atom

-1.46510

eV/atom

Energy/atom

-5.57522

eV/atom

Energy above Hull

0.0496

eV/atom

Uncorrected Energy

-4.9587

eV/atom

Volume/atom

11.02

Å³

c/a Ratio

2.0470

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.0769

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.172%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1415

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.480

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.432

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (3)

aaabzktu aaadroij aaaefqpr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779078

Reference Citation

The crystal structure and related material properties of Na2CoO3 were obtained from the Materials Project database (MP-ID: mp-779078, 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_Na2CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34032146
_cell_length_b   5.34032146
_cell_length_c   10.93157643
_cell_angle_alpha   84.89505186
_cell_angle_beta   84.89505186
_cell_angle_gamma   120.38901346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CoO3
_chemical_formula_sum   'Na8 Co4 O12'
_cell_volume   264.58167808
_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  0.84179400  0.68380900  0.99966300  1.0
  Na  Na1  1  0.00000000  0.50000000  0.50000000  1.0
  Na  Na2  1  0.91403500  0.08596500  0.75000000  1.0
  Na  Na3  1  0.50000000  0.00000000  0.00000000  1.0
  Na  Na4  1  0.31619100  0.15820600  0.50033700  1.0
  Na  Na5  1  0.68380900  0.84179400  0.49966300  1.0
  Na  Na6  1  0.08596500  0.91403500  0.25000000  1.0
  Na  Na7  1  0.15820600  0.31619100  0.00033700  1.0
  Co  Co8  1  0.74751400  0.25248600  0.25000000  1.0
  Co  Co9  1  0.58372600  0.41627400  0.75000000  1.0
  Co  Co10  1  0.41627400  0.58372600  0.25000000  1.0
  Co  Co11  1  0.25248600  0.74751400  0.75000000  1.0
  O  O12  1  0.94201300  0.73715800  0.64921900  1.0
  O  O13  1  0.67582400  0.48849800  0.34908900  1.0
  O  O14  1  0.87947100  0.43709000  0.85047500  1.0
  O  O15  1  0.51150200  0.32417600  0.15091100  1.0
  O  O16  1  0.73715800  0.94201300  0.14921900  1.0
  O  O17  1  0.43709000  0.87947100  0.35047500  1.0
  O  O18  1  0.56291000  0.12052900  0.64952500  1.0
  O  O19  1  0.26284200  0.05798700  0.85078100  1.0
  O  O20  1  0.48849800  0.67582400  0.84908900  1.0
  O  O21  1  0.12052900  0.56291000  0.14952500  1.0
  O  O22  1  0.32417600  0.51150200  0.65091100  1.0
  O  O23  1  0.05798700  0.26284200  0.35078100  1.0

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