NaMg6CO8

High-Entropy Materials HEA

MP-ID: mp-1030667 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

NaMg6CO8

MP-ID

mp-1030667

Elements

Sites

Density

3.3595

g/cm³

Volume

152.64

Å³

Cell a

8.5374

Cell b

4.2284

Cell c

4.2284

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 14)

2θ	d (Å)	I	hkl
10.36	8.5374	1.3	(1,0,0)
31.44	2.8458	1.5	(3,0,0)
31.71	2.8219	1.8	(1,1,1)
36.70	2.4490	10.9	(2,1,1)
38.12	2.3609	3.4	(3,1,0)
42.35	2.1344	49.1	(4,0,0)
42.77	2.1142	100.0	(0,2,0)
54.03	1.6971	1.4	(3,2,0)
58.61	1.5750	1.6	(3,2,1)
61.76	1.5020	53.2	(4,2,0)
62.09	1.4950	27.4	(0,2,2)
73.74	1.2848	3.1	(6,1,1)
74.34	1.2760	5.3	(2,3,1)
78.04	1.2245	23.6	(4,2,2)

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Energy Properties

Formation Energy/atom

-2.14666

eV/atom

Energy/atom

-5.89286

eV/atom

Energy above Hull

0.6177

eV/atom

Uncorrected Energy

-5.5494

eV/atom

Volume/atom

9.54

Å³

c/a Ratio

0.4953

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0270

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000180

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

0.063

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

1.1066

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.942%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0592

smaller = more stable mixing

VEC

3.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.067

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgqrb aaacgqsu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1030667

Reference Citation

The crystal structure and related material properties of NaMg6CO8 were obtained from the Materials Project database (MP-ID: mp-1030667, 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

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Raw CIF Data

# generated using pymatgen
data_NaMg6CO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53742879
_cell_length_b   4.22841429
_cell_length_c   4.22841429
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg6CO8
_chemical_formula_sum   'Na1 Mg6 C1 O8'
_cell_volume   152.64485055
_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  0.00000000  0.00000000  -0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  -0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.24235874  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.75764126  -0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.24235874  0.50000000  0.00000000  1.0
  Mg  Mg6  1  0.75764126  0.50000000  -0.00000000  1.0
  C  C7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.26322231  0.00000000  -0.00000000  1.0
  O  O9  1  0.73677769  -0.00000000  0.00000000  1.0
  O  O10  1  0.22902011  0.50000000  0.50000000  1.0
  O  O11  1  0.77097989  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  -0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  -0.00000000  1.0

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