Na2CoO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849637 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Na2CoO3

MP-ID

mp-849637

Elements

Sites

Density

2.5938

g/cm³

Volume

195.79

Å³

Cell a

5.4209

Cell b

5.9883

Cell c

6.6058

α Angle

111.78

β Angle

95.49

γ Angle

96.24

Space Group

P-1

Point Group

-1

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
14.60	6.0673	51.0	(0,0,1)
16.14	5.4927	79.9	(0,1,0)
16.63	5.3300	1.1	(1,0,0)
17.10	5.1864	100.0	(0,1,-1)
20.50	4.3333	87.4	(1,0,-1)
21.34	4.1634	25.0	(1,-1,0)
23.68	3.7574	66.2	(1,-1,1)
23.79	3.7404	35.2	(1,0,1)
24.20	3.6780	12.6	(1,1,-1)
25.73	3.4618	22.7	(0,1,1)
27.57	3.2353	5.0	(0,1,-2)
28.06	3.1802	2.5	(1,-1,-1)
30.10	2.9685	16.4	(0,2,-1)
31.40	2.8493	32.7	(1,1,-2)
32.60	2.7464	10.1	(0,2,0)
33.09	2.7069	17.3	(1,-2,1)
33.33	2.6879	15.4	(1,1,1)
33.63	2.6650	21.3	(2,0,0)
34.32	2.6129	5.4	(1,-2,0)
34.71	2.5842	10.1	(2,0,-1)
35.06	2.5596	8.0	(2,-1,0)
36.02	2.4931	1.8	(1,2,-1)
36.16	2.4839	18.8	(1,0,2)
37.62	2.3912	2.2	(2,-1,1)

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Energy Properties

Formation Energy/atom

-1.39454

eV/atom

Energy/atom

-5.50466

eV/atom

Energy above Hull

0.1202

eV/atom

Uncorrected Energy

-4.8882

eV/atom

Volume/atom

16.32

Å³

c/a Ratio

1.2186

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040860

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

0.385

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (3)

aaabzobj aaadulno aaaeacqh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849637

Reference Citation

The crystal structure and related material properties of Na2CoO3 were obtained from the Materials Project database (MP-ID: mp-849637, 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   5.42085400
_cell_length_b   5.98825737
_cell_length_c   6.60578181
_cell_angle_alpha   111.78047102
_cell_angle_beta   95.48824422
_cell_angle_gamma   96.24069378
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CoO3
_chemical_formula_sum   'Na4 Co2 O6'
_cell_volume   195.78616417
_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  0.93887500  0.75313500  0.57240000  1.0
  Na  Na1  1  0.78370400  0.77744400  0.01626700  1.0
  Na  Na2  1  0.21629600  0.22255600  0.98373300  1.0
  Na  Na3  1  0.06112500  0.24686500  0.42760000  1.0
  Co  Co4  1  0.65011400  0.16561000  0.66740600  1.0
  Co  Co5  1  0.34988600  0.83439000  0.33259400  1.0
  O  O6  1  0.78648400  0.07602700  0.86578000  1.0
  O  O7  1  0.78947200  0.44948400  0.68688400  1.0
  O  O8  1  0.69376400  0.92803000  0.37945800  1.0
  O  O9  1  0.30623600  0.07197000  0.62054200  1.0
  O  O10  1  0.21052800  0.55051600  0.31311600  1.0
  O  O11  1  0.21351600  0.92397300  0.13422000  1.0

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