NaCoN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1029528 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

NaCoN

MP-ID

mp-1029528

Elements

Sites

Density

2.9599

g/cm³

Volume

215.27

Å³

Cell a

10.3936

Cell b

10.3936

Cell c

6.3580

α Angle

72.51

β Angle

72.51

γ Angle

19.21

Space Group

C2/m

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
9.06	9.7599	6.2	(1,1,0)
14.63	6.0553	46.3	(0,0,1)
14.68	6.0354	27.2	(1,1,1)
18.18	4.8800	79.9	(2,2,0)
19.47	4.5601	9.6	(1,1,-1)
19.58	4.5347	100.0	(2,2,1)
26.09	3.4156	35.8	(1,0,0)
26.73	3.3352	4.6	(2,2,-1)
27.42	3.2533	5.7	(3,3,0)
28.07	3.1789	8.4	(1,1,2)
29.17	3.0612	1.6	(2,1,0)
29.33	3.0453	12.5	(1,0,1)
29.50	3.0276	6.5	(0,0,2)
29.60	3.0177	22.7	(2,2,2)
30.73	2.9093	38.2	(1,0,-1)
33.74	2.6568	11.6	(3,3,2)
34.59	2.5932	9.6	(3,2,0)
35.07	2.5590	1.0	(3,3,-1)
35.22	2.5485	51.0	(4,4,1)
38.71	2.3259	30.6	(2,1,2)
39.52	2.2801	2.4	(2,2,-2)
39.75	2.2674	14.4	(4,4,2)
40.52	2.2262	49.7	(3,2,-1)
40.87	2.2080	8.5	(1,0,-2)

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Energy Properties

Formation Energy/atom

0.29141

eV/atom

Energy/atom

-8.35098

eV/atom

Energy above Hull

0.3656

eV/atom

Uncorrected Energy

-5.2683

eV/atom

Volume/atom

17.94

Å³

c/a Ratio

0.6117

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0955

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.277%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8628

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-70.208

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Na-rich Multi-Component

Matrix Element

Na · 0.333

Related Tasks

Related computation task IDs (3)

aaacgpce aaaduovm aaaeagqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029528

Reference Citation

The crystal structure and related material properties of NaCoN were obtained from the Materials Project database (MP-ID: mp-1029528, 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_NaCoN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.39360097
_cell_length_b   10.39360097
_cell_length_c   6.35797453
_cell_angle_alpha   72.50565468
_cell_angle_beta   72.50565468
_cell_angle_gamma   19.21396836
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCoN
_chemical_formula_sum   'Na4 Co4 N4'
_cell_volume   215.27257108
_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  0.69376900  0.69376900  0.83890000  1.0
  Na  Na1  1  0.30623100  0.30623100  0.16110000  1.0
  Na  Na2  1  0.46187900  0.46187900  0.80570900  1.0
  Na  Na3  1  0.53812100  0.53812100  0.19429100  1.0
  Co  Co4  1  0.60859900  0.60859900  0.53300600  1.0
  Co  Co5  1  0.39140100  0.39140100  0.46699400  1.0
  Co  Co6  1  0.83914000  0.83914000  0.69800900  1.0
  Co  Co7  1  0.16086000  0.16086000  0.30199100  1.0
  N  N8  1  0.58223800  0.58223800  0.80237100  1.0
  N  N9  1  0.41776200  0.41776200  0.19762900  1.0
  N  N10  1  0.32892300  0.32892300  0.75130700  1.0
  N  N11  1  0.67107700  0.67107700  0.24869300  1.0

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