NaMg6C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017340 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NaMg6C

MP-ID

mp-1017340

Elements

Sites

Density

1.6239

g/cm³

Volume

369.83

Å³

Cell a

3.6886

Cell b

6.8772

Cell c

14.5791

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
12.14	7.2896	17.3	(0,0,2)
14.24	6.2200	20.4	(0,1,1)
22.40	3.9688	9.1	(0,1,3)
24.42	3.6448	14.6	(0,0,4)
27.09	3.2912	25.7	(1,0,2)
28.13	3.1727	13.6	(1,1,1)
28.71	3.1100	47.9	(0,2,2)
33.16	2.7019	16.3	(1,1,3)
33.38	2.6845	7.6	(0,1,5)
34.60	2.5926	72.9	(1,0,4)
35.70	2.5152	2.3	(1,2,0)
35.90	2.5012	15.7	(0,2,4)
37.00	2.4299	23.3	(0,0,6)
37.84	2.3777	100.0	(1,2,2)
39.81	2.2646	14.2	(0,3,1)
41.61	2.1705	2.0	(1,1,5)
43.66	2.0733	2.2	(0,3,3)
43.73	2.0701	16.2	(1,2,4)
45.50	1.9933	5.4	(0,1,7)
45.72	1.9844	16.1	(0,2,6)
47.09	1.9299	1.3	(1,3,1)
49.42	1.8443	22.7	(2,0,0)
50.05	1.8224	5.8	(0,0,8)
50.50	1.8074	12.1	(1,3,3)

Get direct link

Energy Properties

Formation Energy/atom

0.42471

eV/atom

Energy/atom

-4.39119

eV/atom

Energy above Hull

0.4247

eV/atom

Uncorrected Energy

-2.1124

eV/atom

Volume/atom

23.11

Å³

c/a Ratio

3.9525

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.3671

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4458

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.268

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfxag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017340

Reference Citation

The crystal structure and related material properties of NaMg6C were obtained from the Materials Project database (MP-ID: mp-1017340, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NaMg6C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68858900
_cell_length_b   6.87724000
_cell_length_c   14.57913100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg6C
_chemical_formula_sum   'Na2 Mg12 C2'
_cell_volume   369.83336206
_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  0.00000000  0.50000000  0.31496100  1.0
  Na  Na1  1  0.00000000  0.00000000  0.81496100  1.0
  Mg  Mg2  1  0.00000000  0.31178800  0.10704600  1.0
  Mg  Mg3  1  0.00000000  0.68821200  0.10704600  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32107400  1.0
  Mg  Mg5  1  0.50000000  0.77687400  0.45410300  1.0
  Mg  Mg6  1  0.50000000  0.22312600  0.45410300  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.16112200  1.0
  Mg  Mg8  1  0.00000000  0.81178800  0.60704600  1.0
  Mg  Mg9  1  0.00000000  0.18821200  0.60704600  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82107400  1.0
  Mg  Mg11  1  0.50000000  0.27687400  0.95410300  1.0
  Mg  Mg12  1  0.50000000  0.72312600  0.95410300  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.66112200  1.0
  C  C14  1  0.50000000  0.50000000  0.08054400  1.0
  C  C15  1  0.50000000  0.00000000  0.58054400  1.0

Get direct link